3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide

C19H26N2O2 — CID 50970257

IUPAC3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide
SMILESCc1ccccc1NC(=O)CC(=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H26N2O2/c1-14-6-2-5-9-17(14)20-18(22)12-19(23)21-11-10-15-7-3-4-8-16(15)13-21/h2,5-6,9,15-16H,3-4,7-8,10-13H2,1H3,(H,20,22)/t15-,16+/m0/s1
InChIKeyIBSOKZLSRQDOSY-JKSUJKDBSA-N
MW314.43 g/mol
LogP3.36
Rot. Bonds3

About 3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide

3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide (PubChem CID 50970257) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide
PubChem CID50970257
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide
SMILESCc1ccccc1NC(=O)CC(=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H26N2O2/c1-14-6-2-5-9-17(14)20-18(22)12-19(23)21-11-10-15-7-3-4-8-16(15)13-21/h2,5-6,9,15-16H,3-4,7-8,10-13H2,1H3,(H,20,22)/t15-,16+/m0/s1
InChIKeyIBSOKZLSRQDOSY-JKSUJKDBSA-N
XLogP3.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)acetamide
CID 11940545
2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 8795277
N-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944390
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
CID 9164303
N-(2-methylphenyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 7332900
(4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51943981
(4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 95284375
3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide
CID 108949310
(4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944761
N-cyclohexyl-N'-(2-methylphenyl)propanediamide
CID 108942579
(4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944871
2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 11940393

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide?
The IUPAC name of 3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide (CID 50970257) is 3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide.
What is the SMILES notation for 3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide?
The canonical SMILES for 3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide is Cc1ccccc1NC(=O)CC(=O)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide?
The InChIKey is IBSOKZLSRQDOSY-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-14-6-2-5-9-17(14)20-18(22)12-19(23)21-11-10-15-7-3-4-8-16(15)13-21/h2,5-6,9,15-16H,3-4,7-8,10-13H2,1H3,(H,20,22)/t15-,16+/m0/s1.
What are the key properties of 3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide?
3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide has a molecular weight of 314.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide is sourced from PubChem (CID 50970257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).