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

C17H23ClN2O — CID 51944871

IUPAC(4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H23ClN2O/c1-12-6-7-15(18)10-16(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+/m1/s1
InChIKeyBLQLESWEMSGFSV-KGLIPLIRSA-N
MW306.84 g/mol
LogP4.69
Rot. Bonds1

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

(4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (PubChem CID 51944871) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is (4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
PubChem CID51944871
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name(4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C17H23ClN2O/c1-12-6-7-15(18)10-16(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+/m1/s1
InChIKeyBLQLESWEMSGFSV-KGLIPLIRSA-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

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

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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
(4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944346
(4aR,8aR)-N-(2-fluoro-5-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944857
N-(5-chloro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 20920182
(4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944608
(4aR,8aS)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944607
ethyl 1-[(5-chloro-2-methylphenyl)carbamoyl]piperidine-4-carboxylate
CID 3754378
N-(5-chloro-2-methylphenyl)-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 75510503
2-[1-[(5-chloro-2-methylphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116682712
1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61192230
N-(5-chloro-2-methylphenyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 47335793
N-(5-chloro-2-methylphenyl)-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145686

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (CID 51944871) is (4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is Cc1ccc(Cl)cc1NC(=O)N1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is BLQLESWEMSGFSV-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-12-6-7-15(18)10-16(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+/m1/s1.
What are the key properties of (4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
(4aR,8aR)-N-(5-chloro-2-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 (4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 51944871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).