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

C29H37Cl2N3O — CID 174193156

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

(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one (PubChem CID 174193156) has the molecular formula C29H37Cl2N3O and a molecular weight of 514.54 g/mol. Its IUPAC name is (3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one
• PubChem CID: 174193156
• Molecular Formula: C29H37Cl2N3O
• Molecular Weight: 514.54 g/mol
• Exact Mass: 513.23
• IUPAC Name: (3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one
• SMILES: C=CC[C@@]1(C)CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CN2CCNCC2)C1=O
• InChI: 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/t25?,26?,27-,29+/m1/s1
• InChIKey: QXGGUAKSOUFFSN-TZMYMXTJSA-N
• XLogP: 6.32
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-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 (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) is (3S,6S)-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 (3S,6S)-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 (3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-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)CN2CCNCC2)C1=O.

What is the InChIKey of (3S,6S)-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-TZMYMXTJSA-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/t25?,26?,27-,29+/m1/s1.

What are the key properties of (3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-piperazin-1-ylbutan-2-yl)-3-prop-2-enylpiperidin-2-one?

(3S,6S)-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 (3S,6S)-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 174193156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).