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

C35H48N2O — CID 130247215

IUPAC4-[[(8S)-4-(cyclobutylmethyl)-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-1-yl]methyl]benzonitrile
SMILESCCC(C)C[C@]1(c2ccccc2)CCCC(CC2CCC2)C(C)C(=O)N(Cc2ccc(C#N)cc2)CCC1
InChIInChI=1S/C35H48N2O/c1-4-27(2)24-35(33-14-6-5-7-15-33)20-9-13-32(23-29-11-8-12-29)28(3)34(38)37(22-10-21-35)26-31-18-16-30(25-36)17-19-31/h5-7,14-19,27-29,32H,4,8-13,20-24,26H2,1-3H3/t27?,28?,32?,35-/m0/s1
InChIKeyBTCDKOKYZQLMQG-WANOWVDHSA-N
MW512.78 g/mol
LogP8.67
Rot. Bonds8

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

4-[[(8S)-4-(cyclobutylmethyl)-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-1-yl]methyl]benzonitrile (PubChem CID 130247215) has the molecular formula C35H48N2O and a molecular weight of 512.78 g/mol. Its IUPAC name is 4-[[(8S)-4-(cyclobutylmethyl)-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(8S)-4-(cyclobutylmethyl)-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-1-yl]methyl]benzonitrile
PubChem CID130247215
Molecular FormulaC35H48N2O
Molecular Weight512.78 g/mol
Exact Mass512.38
IUPAC Name4-[[(8S)-4-(cyclobutylmethyl)-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-1-yl]methyl]benzonitrile
SMILESCCC(C)C[C@]1(c2ccccc2)CCCC(CC2CCC2)C(C)C(=O)N(Cc2ccc(C#N)cc2)CCC1
InChIInChI=1S/C35H48N2O/c1-4-27(2)24-35(33-14-6-5-7-15-33)20-9-13-32(23-29-11-8-12-29)28(3)34(38)37(22-10-21-35)26-31-18-16-30(25-36)17-19-31/h5-7,14-19,27-29,32H,4,8-13,20-24,26H2,1-3H3/t27?,28?,32?,35-/m0/s1
InChIKeyBTCDKOKYZQLMQG-WANOWVDHSA-N
XLogP8.67
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[[(8S)-4-(cyclobutylmethyl)-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-[(8S)-1-[(4-methoxyphenyl)methyl]-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-4-yl]acetonitrile
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CID 130247131
3-[(8S)-4-(cyclobutylmethyl)-8-hexan-2-yl-3-methyl-2-oxo-8-phenyl-azacycloundec-1-yl]-2,2-dimethylpropanimidamide
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(8S)-4-[(1-hydroxycyclobutyl)methyl]-3-methyl-8-(2-methylbutyl)-1-(3-oxo-6-pyridazin-3-ylhexyl)-8-phenyl-azacycloundecan-2-one
CID 130251846
4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile
CID 11195559
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CID 99832469
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CID 162626493
N,N'-bis[1-[(4-cyanophenyl)methyl]-2-oxopiperidin-3-yl]nonanediamide
CID 11192796
(3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one
CID 59034735
4-[[2-[2-(1-benzyl-2-oxopyrrolidin-3-yl)ethyl]-1λ3-ioda-2,5-diazacyclopenta-3,5-dien-3-yl]methyl]benzonitrile
CID 163472772
4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile
CID 129070049
1-benzyl-3-ethylpiperidin-2-one
CID 13440525

Frequently Asked Questions

What is the IUPAC name of 4-[[(8S)-4-(cyclobutylmethyl)-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(8S)-4-(cyclobutylmethyl)-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-1-yl]methyl]benzonitrile (CID 130247215) is 4-[[(8S)-4-(cyclobutylmethyl)-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(8S)-4-(cyclobutylmethyl)-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(8S)-4-(cyclobutylmethyl)-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-1-yl]methyl]benzonitrile is CCC(C)C[C@]1(c2ccccc2)CCCC(CC2CCC2)C(C)C(=O)N(Cc2ccc(C#N)cc2)CCC1.
What is the InChIKey of 4-[[(8S)-4-(cyclobutylmethyl)-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-1-yl]methyl]benzonitrile?
The InChIKey is BTCDKOKYZQLMQG-WANOWVDHSA-N. The full InChI is InChI=1S/C35H48N2O/c1-4-27(2)24-35(33-14-6-5-7-15-33)20-9-13-32(23-29-11-8-12-29)28(3)34(38)37(22-10-21-35)26-31-18-16-30(25-36)17-19-31/h5-7,14-19,27-29,32H,4,8-13,20-24,26H2,1-3H3/t27?,28?,32?,35-/m0/s1.
What are the key properties of 4-[[(8S)-4-(cyclobutylmethyl)-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-1-yl]methyl]benzonitrile?
4-[[(8S)-4-(cyclobutylmethyl)-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-1-yl]methyl]benzonitrile has a molecular weight of 512.78 g/mol, XLogP of 8.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8S)-4-(cyclobutylmethyl)-3-methyl-8-(2-methylbutyl)-2-oxo-8-phenyl-azacycloundec-1-yl]methyl]benzonitrile is sourced from PubChem (CID 130247215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).