3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one

C29H36ClN3O2 — CID 59299338

IUPAC3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
SMILESCN1CCN(C(=O)c2ccccc2-c2ccc(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)CC1
InChIInChI=1S/C29H36ClN3O2/c1-31-15-17-32(18-16-31)29(35)26-10-6-5-9-25(26)21-11-12-22(27(30)20-21)19-23-13-14-33(28(23)34)24-7-3-2-4-8-24/h5-6,9-12,20,23-24H,2-4,7-8,13-19H2,1H3
InChIKeyHUDUQSRRZGBOKP-UHFFFAOYSA-N
MW494.08 g/mol
LogP5.12
Rot. Bonds5

About 3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one

3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one (PubChem CID 59299338) has the molecular formula C29H36ClN3O2 and a molecular weight of 494.08 g/mol. Its IUPAC name is 3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
PubChem CID59299338
Molecular FormulaC29H36ClN3O2
Molecular Weight494.08 g/mol
Exact Mass493.25
IUPAC Name3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
SMILESCN1CCN(C(=O)c2ccccc2-c2ccc(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)CC1
InChIInChI=1S/C29H36ClN3O2/c1-31-15-17-32(18-16-31)29(35)26-10-6-5-9-25(26)21-11-12-22(27(30)20-21)19-23-13-14-33(28(23)34)24-7-3-2-4-8-24/h5-6,9-12,20,23-24H,2-4,7-8,13-19H2,1H3
InChIKeyHUDUQSRRZGBOKP-UHFFFAOYSA-N
XLogP5.12
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.08
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one with MolForge

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Related Compounds

Bibx-79
CID 501396
N-(2-chlorophenethyl)-N-(pyrrolidin-3-yl)-4-((3-o-tolylpiperidin-1-yl)methyl)benzamide
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CID 46890440
(3-chlorophenyl)-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
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N-(4-{4-[(4-chlorophenyl)phenylmethyl]piperazin-1-yl}butyl)isoindolin-1,3-dione
CID 13687192
6-[3-Chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 25217408
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-methylbenzamide
CID 118247047
[4-[(3S)-4-[(1S)-1-[4-[(3-chlorophenyl)methyl]phenyl]ethyl]-3-methyl-piperazin-1-yl]-1-piperidyl]-(2,6-dimethylphenyl)methanone
CID 461871
(2-chlorophenyl)-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
The IUPAC name of 3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one (CID 59299338) is 3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one.
What is the SMILES notation for 3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
The canonical SMILES for 3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one is CN1CCN(C(=O)c2ccccc2-c2ccc(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)CC1.
What is the InChIKey of 3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
The InChIKey is HUDUQSRRZGBOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O2/c1-31-15-17-32(18-16-31)29(35)26-10-6-5-9-25(26)21-11-12-22(27(30)20-21)19-23-13-14-33(28(23)34)24-7-3-2-4-8-24/h5-6,9-12,20,23-24H,2-4,7-8,13-19H2,1H3.
What are the key properties of 3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one has a molecular weight of 494.08 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[2-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-1-cyclohexylpyrrolidin-2-one is sourced from PubChem (CID 59299338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).