2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile

C32H44N2O2 — CID 130247135

IUPAC2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile
SMILESCCC(C)C[C@]1(c2ccccc2)CCCC(CC#N)C(C)C(=O)N(Cc2ccc(OC)cc2)CCC1
InChIInChI=1S/C32H44N2O2/c1-5-25(2)23-32(29-12-7-6-8-13-29)19-9-11-28(18-21-33)26(3)31(35)34(22-10-20-32)24-27-14-16-30(36-4)17-15-27/h6-8,12-17,25-26,28H,5,9-11,18-20,22-24H2,1-4H3/t25?,26?,28?,32-/m0/s1
InChIKeyMLRQZTRAWBYXRX-JHFOWJKFSA-N
MW488.72 g/mol
LogP7.53
Rot. Bonds8

About 2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile

2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile (PubChem CID 130247135) has the molecular formula C32H44N2O2 and a molecular weight of 488.72 g/mol. Its IUPAC name is 2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile
PubChem CID130247135
Molecular FormulaC32H44N2O2
Molecular Weight488.72 g/mol
Exact Mass488.34
IUPAC Name2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile
SMILESCCC(C)C[C@]1(c2ccccc2)CCCC(CC#N)C(C)C(=O)N(Cc2ccc(OC)cc2)CCC1
InChIInChI=1S/C32H44N2O2/c1-5-25(2)23-32(29-12-7-6-8-13-29)19-9-11-28(18-21-33)26(3)31(35)34(22-10-20-32)24-27-14-16-30(36-4)17-15-27/h6-8,12-17,25-26,28H,5,9-11,18-20,22-24H2,1-4H3/t25?,26?,28?,32-/m0/s1
InChIKeyMLRQZTRAWBYXRX-JHFOWJKFSA-N
XLogP7.53
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile 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

4-[[(8S)-4-(cyclobutylmethyl)-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-1-yl]methyl]benzonitrile
CID 130247215
5-[2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-9-pentan-2-yl-9-phenyl-2-azaspiro[5.5]undecan-5-yl]pentanenitrile
CID 130248136
(6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one
CID 130251739
(3R)-3-[(1S)-1-anilino-2-methoxyethyl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45255021
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410
3-diethoxyphosphoryl-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 87324494
1-[(4-methoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 68708591
(3S)-1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxyphenyl)methyl]-2-oxo-3-phenylpyrrolidine-3-carbonyl]-3-phenylpyrrolidin-2-one
CID 24756264
3-amino-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-phenylpropanamide
CID 119951734
3-amino-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 129101227
(1S,2R,5S)-2-amino-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
CID 46237312
1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 140665359

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile?
The IUPAC name of 2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile (CID 130247135) is 2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile.
What is the SMILES notation for 2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile?
The canonical SMILES for 2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile is CCC(C)C[C@]1(c2ccccc2)CCCC(CC#N)C(C)C(=O)N(Cc2ccc(OC)cc2)CCC1.
What is the InChIKey of 2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile?
The InChIKey is MLRQZTRAWBYXRX-JHFOWJKFSA-N. The full InChI is InChI=1S/C32H44N2O2/c1-5-25(2)23-32(29-12-7-6-8-13-29)19-9-11-28(18-21-33)26(3)31(35)34(22-10-20-32)24-27-14-16-30(36-4)17-15-27/h6-8,12-17,25-26,28H,5,9-11,18-20,22-24H2,1-4H3/t25?,26?,28?,32-/m0/s1.
What are the key properties of 2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile?
2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile has a molecular weight of 488.72 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile is sourced from PubChem (CID 130247135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).