(4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

C17H23ClN2O — CID 51944346

IUPAC(4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c(Cl)c1
InChIInChI=1S/C17H23ClN2O/c1-12-6-7-16(15(18)10-12)19-17(21)20-9-8-13-4-2-3-5-14(13)11-20/h6-7,10,13-14H,2-5,8-9,11H2,1H3,(H,19,21)/t13-,14+/m0/s1
InChIKeyIBSSGPIGMVYSAM-UONOGXRCSA-N
MW306.84 g/mol
LogP4.69
Rot. Bonds1

About (4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

(4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (PubChem CID 51944346) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is (4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
PubChem CID51944346
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name(4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c(Cl)c1
InChIInChI=1S/C17H23ClN2O/c1-12-6-7-16(15(18)10-12)19-17(21)20-9-8-13-4-2-3-5-14(13)11-20/h6-7,10,13-14H,2-5,8-9,11H2,1H3,(H,19,21)/t13-,14+/m0/s1
InChIKeyIBSSGPIGMVYSAM-UONOGXRCSA-N
XLogP4.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51943981
(4aR,8aR)-N-(2-fluoro-5-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944857
(4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944871
N-(2-chloro-4-methylphenyl)azocane-1-carboxamide
CID 17180409
(3S)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide
CID 97253561
(3R)-N-(2-chloro-4-methylphenyl)-3-(4-methylpiperazin-1-yl)azepane-1-carboxamide
CID 97253562
2-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79610817
2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 142925406
2-[1-[(2-chloro-4-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617426
N-(2-chloro-4-methylphenyl)-3-(3-cyclopropyl-1,2,4-triazol-4-yl)pyrrolidine-1-carboxamide
CID 91914761
N-(2-chloro-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 17148611
1-[4-(2-chloro-4-methylanilino)piperidin-1-yl]ethanone
CID 43772607

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (CID 51944346) is (4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c(Cl)c1.
What is the InChIKey of (4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is IBSSGPIGMVYSAM-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-12-6-7-16(15(18)10-12)19-17(21)20-9-8-13-4-2-3-5-14(13)11-20/h6-7,10,13-14H,2-5,8-9,11H2,1H3,(H,19,21)/t13-,14+/m0/s1.
What are the key properties of (4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
(4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 306.84 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 51944346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).