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

C18H26N2O — CID 51943981

IUPAC(4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1
InChIInChI=1S/C18H26N2O/c1-13-7-8-14(2)17(11-13)19-18(21)20-10-9-15-5-3-4-6-16(15)12-20/h7-8,11,15-16H,3-6,9-10,12H2,1-2H3,(H,19,21)/t15-,16-/m0/s1
InChIKeyAFGZOOJLPCKNPW-HOTGVXAUSA-N
MW286.42 g/mol
LogP4.35
Rot. Bonds1

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

(4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (PubChem CID 51943981) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
PubChem CID51943981
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1
InChIInChI=1S/C18H26N2O/c1-13-7-8-14(2)17(11-13)19-18(21)20-10-9-15-5-3-4-6-16(15)12-20/h7-8,11,15-16H,3-6,9-10,12H2,1-2H3,(H,19,21)/t15-,16-/m0/s1
InChIKeyAFGZOOJLPCKNPW-HOTGVXAUSA-N
XLogP4.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944346
(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
N-(2,5-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84528566
N-(2,5-dimethylphenyl)-4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]piperidine-1-carboxamide
CID 92731340
(3S)-N-(2,5-dimethylphenyl)-3-(morpholine-4-carbonyl)piperidine-1-carboxamide
CID 95298396
4-hydroxy-N-[3-[(4-hydroxypiperidine-1-carbonyl)amino]-4-methylphenyl]piperidine-1-carboxamide
CID 41296153
3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide
CID 50970257
N-(5-carbamoyl-2-methylphenyl)-3-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 146132314
(4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944761

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (CID 51943981) is (4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is Cc1ccc(C)c(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1.
What is the InChIKey of (4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is AFGZOOJLPCKNPW-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H26N2O/c1-13-7-8-14(2)17(11-13)19-18(21)20-10-9-15-5-3-4-6-16(15)12-20/h7-8,11,15-16H,3-6,9-10,12H2,1-2H3,(H,19,21)/t15-,16-/m0/s1.
What are the key properties of (4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
(4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 286.42 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 51943981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).