5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one

C29H37Cl2N3O — CID 76834552

IUPAC5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one
SMILESC=CCC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)CN2CCNCC2)C1=O
InChIInChI=1S/C29H37Cl2N3O/c1-4-13-29(3)19-26(22-7-6-8-24(31)18-22)27(21-9-11-23(30)12-10-21)34(28(29)35)25(5-2)20-33-16-14-32-15-17-33/h4,6-12,18,25-27,32H,1,5,13-17,19-20H2,2-3H3
InChIKeyQXGGUAKSOUFFSN-UHFFFAOYSA-N
MW514.54 g/mol
LogP6.32
Rot. Bonds8

About 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one

5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one (PubChem CID 76834552) has the molecular formula C29H37Cl2N3O and a molecular weight of 514.54 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one
PubChem CID76834552
Molecular FormulaC29H37Cl2N3O
Molecular Weight514.54 g/mol
Exact Mass513.23
IUPAC Name5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one
SMILESC=CCC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)CN2CCNCC2)C1=O
InChIInChI=1S/C29H37Cl2N3O/c1-4-13-29(3)19-26(22-7-6-8-24(31)18-22)27(21-9-11-23(30)12-10-21)34(28(29)35)25(5-2)20-33-16-14-32-15-17-33/h4,6-12,18,25-27,32H,1,5,13-17,19-20H2,2-3H3
InChIKeyQXGGUAKSOUFFSN-UHFFFAOYSA-N
XLogP6.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one
CID 174193156
(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
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 123577640
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998767
3-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-1,3-oxazolidin-2-one;3-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]-1,3-oxazolidin-2-one
CID 161152554
(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)-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)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-(methylamino)butan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 58573779
(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 170188526
(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,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

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one?
The IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one (CID 76834552) is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one is C=CCC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)CN2CCNCC2)C1=O.
What is the InChIKey of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one?
The InChIKey is QXGGUAKSOUFFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2N3O/c1-4-13-29(3)19-26(22-7-6-8-24(31)18-22)27(21-9-11-23(30)12-10-21)34(28(29)35)25(5-2)20-33-16-14-32-15-17-33/h4,6-12,18,25-27,32H,1,5,13-17,19-20H2,2-3H3.
What are the key properties of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one?
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one has a molecular weight of 514.54 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 76834552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).