Consensus flow list

(3s,4as,8as)-ntertbutyldecahydroisoquinoline-3-carboxamide

fo-9d015a6657a8bae7

Identity

Type
NeutralMolecule
CAS
136465-81-1
EC
420-380-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for (3s,4as,8as)-ntertbutyldecahydroisoquinoline-3-carboxamide

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string UPZBXVBPICTBDP-TUAOUCFPSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1
IUPAC name chemrof:IUPAC_name (3S,4aS,8aS)-N-(1,1-Dimethylethyl)decahydro-3-isoquinolinecarboxamide
Molecular formula chemrof:molecular_formula C14H26N2O
Molecular mass chemrof:molecular_mass 238.375
Monoisotopic mass chemrof:monoisotopic_mass 238.204513
SMILES string chemrof:smiles_string CC(C)(C)NC(=O)C1CC2CCCCC2CN1

Known URLs

5

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=136465-81-1 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60929440 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.285.972D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/454736 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=005067 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
74581bd7-aefc-42d9-b42c-bb0bf4fb3174 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
5440c0f4-661e-4f95-b5cc-efac842b51a4 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
14fdffc0-fb07-49fa-bd3c-e73f3d2e2cba Environmental → Air → Indoor EF 3.1 kg 4
4eaad00e-78c4-4b1e-8f7f-1ac0122d3668 Environmental → Air → Long-term EF 3.1 kg 0
4b3dcbb9-fadd-436b-a4df-0e467f052521 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
dfa65462-83a7-400d-9360-4e0e190da508 Environmental → Air → Unknown EF 3.1 kg 4
9d8579b6-4497-428e-97aa-18d7bc0a3e7a Environmental → Ground → Agricultural EF 3.1 kg 4
c382e69f-3360-441e-8fb9-b210f3071a7e Environmental → Ground → Non-agricultural EF 3.1 kg 4
661b34aa-6752-424b-9b6b-5d291b1cb84f Environmental → Ground → Unknown EF 3.1 kg 4
76fa1f74-c4b5-41d0-be71-a3fd2990da7d Environmental → Water → Long-term EF 3.1 kg 0
6a9f970d-563d-4f23-b13e-53e3eb2200fb Environmental → Water → Ocean EF 3.1 kg 4
44d48982-5033-4fcc-9ddf-989d4e02b382 Environmental → Water → Surface water EF 3.1 kg 4
9ce51ecc-f3d4-43fa-ae4c-ada6630f5b8a Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
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  "altLabel": [
    {
      "@value": "(3S,4aS,8aS)-Decahydroisoquinoline-3-carboxylic acid tert-butylamide",
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    {
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    },
    {
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      "@value": "3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-, (3S,4aS,8aS)-",
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