6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one

C24H27ClN2O — CID 167215651

IUPAC6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
SMILESC=CCC1(C)CCC(c2ccc(Cl)cc2)N(C(c2ccccn2)C2CC2)C1=O
InChIInChI=1S/C24H27ClN2O/c1-3-14-24(2)15-13-21(17-9-11-19(25)12-10-17)27(23(24)28)22(18-7-8-18)20-6-4-5-16-26-20/h3-6,9-12,16,18,21-22H,1,7-8,13-15H2,2H3
InChIKeyCAFWRLHVBGNBOF-UHFFFAOYSA-N
MW394.95 g/mol
LogP6.13
Rot. Bonds6

About 6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one

6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 167215651) has the molecular formula C24H27ClN2O and a molecular weight of 394.95 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
PubChem CID167215651
Molecular FormulaC24H27ClN2O
Molecular Weight394.95 g/mol
Exact Mass394.18
IUPAC Name6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
SMILESC=CCC1(C)CCC(c2ccc(Cl)cc2)N(C(c2ccccn2)C2CC2)C1=O
InChIInChI=1S/C24H27ClN2O/c1-3-14-24(2)15-13-21(17-9-11-19(25)12-10-17)27(23(24)28)22(18-7-8-18)20-6-4-5-16-26-20/h3-6,9-12,16,18,21-22H,1,7-8,13-15H2,2H3
InChIKeyCAFWRLHVBGNBOF-UHFFFAOYSA-N
XLogP6.13
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.95
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998514
N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-1-pyridin-2-ylmethanesulfinamide
CID 138642500
(3R)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 138641817
(3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 130458497
3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide
CID 138642370
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one
CID 70644591
(3R)-1-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 130458500
(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(R)-cyclopropyl(pyridin-2-yl)methyl]piperidin-2-one
CID 169323219
(2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde
CID 154430540
2-[(3R)-6-(4-chlorophenyl)-1-(1-cyclopropylpropyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 138641775
(3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 138642353
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 129153598

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one?
The IUPAC name of 6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one (CID 167215651) is 6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for 6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for 6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one is C=CCC1(C)CCC(c2ccc(Cl)cc2)N(C(c2ccccn2)C2CC2)C1=O.
What is the InChIKey of 6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one?
The InChIKey is CAFWRLHVBGNBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O/c1-3-14-24(2)15-13-21(17-9-11-19(25)12-10-17)27(23(24)28)22(18-7-8-18)20-6-4-5-16-26-20/h3-6,9-12,16,18,21-22H,1,7-8,13-15H2,2H3.
What are the key properties of 6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one?
6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 394.95 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 167215651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).