(3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide

C14H26N2O — CID 688323

IUPAC(3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2CN1
InChIInChI=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
InChIKeyUPZBXVBPICTBDP-SRVKXCTJSA-N
MW238.37 g/mol
LogP2.07
Rot. Bonds1

About (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide

(3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide (PubChem CID 688323) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
PubChem CID688323
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name(3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2CN1
InChIInChI=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
InChIKeyUPZBXVBPICTBDP-SRVKXCTJSA-N
XLogP2.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

N-(tert-butyl)decahydroisoquinoline-3-carboxamide
CID 3667935
(3S,4aS,8aS)-N-(tert-Butyl)decahydroisoquinoline-3-carboxamide
CID 454736
(3S,4aS,8aS)-N-tert-butyldecahydro-3-isoquinolinecarboxamide
CID 7157270
1,4-Diazaspiro(5.5)undecan-5-one
CID 24217904
Decahydro-2-methyl-N-(1-methylpropyl)-4-quinolinecarboxamide
CID 47002944
(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 447214
2,2-Dimethyl-4-(propan-2-yl)-1,4-diazaspiro[5.5]undecan-5-one
CID 12580993
3-(Cyclohexylmethyl)piperazin-2-one
CID 80401292
(2S)-2-amino-2-cyclohexyl-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 99776273
(3S)-3-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]piperazine-2,5-dione
CID 131938554
(3R)-3-(cyclohexylmethyl)piperazin-2-one
CID 124512523
(3S,6S)-3-(cyclohexylmethyl)-6-propan-2-ylpiperazine-2,5-dione
CID 11807161

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide (CID 688323) is (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2CN1.
What is the InChIKey of (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide?
The InChIKey is UPZBXVBPICTBDP-SRVKXCTJSA-N. The full InChI is 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.
What are the key properties of (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide?
(3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide has a molecular weight of 238.37 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 688323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).