(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one

C27H31Cl2NO2 — CID 170188526

IUPAC(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@@]1(C)CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CC(C)=O)C1=O
InChIInChI=1S/C27H31Cl2NO2/c1-5-14-27(4)17-24(20-8-7-9-22(29)16-20)25(19-10-12-21(28)13-11-19)30(26(27)32)23(6-2)15-18(3)31/h5,7-13,16,23-25H,1,6,14-15,17H2,2-4H3/t23?,24?,25-,27+/m1/s1
InChIKeyCZDWAMLMJLILOA-NYSKWXQQSA-N
MW472.46 g/mol
LogP7.39
Rot. Bonds8

About (3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one

(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one (PubChem CID 170188526) has the molecular formula C27H31Cl2NO2 and a molecular weight of 472.46 g/mol. Its IUPAC name is (3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one
PubChem CID170188526
Molecular FormulaC27H31Cl2NO2
Molecular Weight472.46 g/mol
Exact Mass471.17
IUPAC Name(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@@]1(C)CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CC(C)=O)C1=O
InChIInChI=1S/C27H31Cl2NO2/c1-5-14-27(4)17-24(20-8-7-9-22(29)16-20)25(19-10-12-21(28)13-11-19)30(26(27)32)23(6-2)15-18(3)31/h5,7-13,16,23-25H,1,6,14-15,17H2,2-4H3/t23?,24?,25-,27+/m1/s1
InChIKeyCZDWAMLMJLILOA-NYSKWXQQSA-N
XLogP7.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one 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

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998767
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 123577640
(3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5,5-dihydroxyhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 58574017
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67999318
(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 161108671
(3S,5R,6S)-1-[(2S)-1-(4-acetylpiperazin-1-yl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 58573788
(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-(methylamino)butan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 58573779
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid
CID 76834394
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one
CID 170188554
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 88546685
(2S)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 86660728
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde
CID 58573191

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one (CID 170188526) is (3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CC(C)=O)C1=O.
What is the InChIKey of (3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one?
The InChIKey is CZDWAMLMJLILOA-NYSKWXQQSA-N. The full InChI is InChI=1S/C27H31Cl2NO2/c1-5-14-27(4)17-24(20-8-7-9-22(29)16-20)25(19-10-12-21(28)13-11-19)30(26(27)32)23(6-2)15-18(3)31/h5,7-13,16,23-25H,1,6,14-15,17H2,2-4H3/t23?,24?,25-,27+/m1/s1.
What are the key properties of (3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one?
(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one has a molecular weight of 472.46 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 170188526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).