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

C21H30N2O2 — CID 30136874

IUPACN-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
SMILESCC(=O)N[C@H](CC(=O)N1CC[C@H]2CCCC[C@@H]2C1)c1ccc(C)cc1
InChIInChI=1S/C21H30N2O2/c1-15-7-9-18(10-8-15)20(22-16(2)24)13-21(25)23-12-11-17-5-3-4-6-19(17)14-23/h7-10,17,19-20H,3-6,11-14H2,1-2H3,(H,22,24)/t17-,19-,20-/m1/s1
InChIKeyBMNFGCUXSKPHTF-MISYRCLQSA-N
MW342.48 g/mol
LogP3.60
Rot. Bonds4

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

N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide (PubChem CID 30136874) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
PubChem CID30136874
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC NameN-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
SMILESCC(=O)N[C@H](CC(=O)N1CC[C@H]2CCCC[C@@H]2C1)c1ccc(C)cc1
InChIInChI=1S/C21H30N2O2/c1-15-7-9-18(10-8-15)20(22-16(2)24)13-21(25)23-12-11-17-5-3-4-6-19(17)14-23/h7-10,17,19-20H,3-6,11-14H2,1-2H3,(H,22,24)/t17-,19-,20-/m1/s1
InChIKeyBMNFGCUXSKPHTF-MISYRCLQSA-N
XLogP3.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide with MolForge

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Related Compounds

N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide
CID 11938692
N-[3-(4-hydroxypiperidin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 110883945
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 119546172
1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide
CID 86985211
(3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid
CID 124682101
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide;hydrochloride
CID 119411136
2-[4-[3-acetamido-3-(4-methylphenyl)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 78805058
N-[1-(4-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 51194749
N-[1-(4-chlorophenyl)-3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]acetamide
CID 119491794
N-[(1S)-3-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide
CID 124611964
3-[(2R)-1-[(3S)-3-acetamido-3-(4-methylphenyl)propanoyl]piperidin-2-yl]propanoic acid
CID 124682062
N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 119485084

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
The IUPAC name of N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide (CID 30136874) is N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
The canonical SMILES for N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide is CC(=O)N[C@H](CC(=O)N1CC[C@H]2CCCC[C@@H]2C1)c1ccc(C)cc1.
What is the InChIKey of N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
The InChIKey is BMNFGCUXSKPHTF-MISYRCLQSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-15-7-9-18(10-8-15)20(22-16(2)24)13-21(25)23-12-11-17-5-3-4-6-19(17)14-23/h7-10,17,19-20H,3-6,11-14H2,1-2H3,(H,22,24)/t17-,19-,20-/m1/s1.
What are the key properties of N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide has a molecular weight of 342.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide is sourced from PubChem (CID 30136874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).