(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one

C30H30Cl2N2O — CID 67998514

About (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one

(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 67998514) has the molecular formula C30H30Cl2N2O and a molecular weight of 505.49 g/mol. Its IUPAC name is (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
• PubChem CID: 67998514
• Molecular Formula: C30H30Cl2N2O
• Molecular Weight: 505.49 g/mol
• Exact Mass: 504.17
• IUPAC Name: (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
• SMILES: C=CCC1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(c2ccccn2)C2CC2)C1=O
• InChI: InChI=1S/C30H30Cl2N2O/c1-3-16-30(2)19-25(22-7-6-8-24(32)18-22)27(20-12-14-23(31)15-13-20)34(29(30)35)28(21-10-11-21)26-9-4-5-17-33-26/h3-9,12-15,17-18,21,25,27-28H,1,10-11,16,19H2,2H3/t25-,27-,28?,30?/m1/s1
• InChIKey: HASHDNIEGYVUBC-FZYUDLCZSA-N
• XLogP: 8.18
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one (CID 67998514) is (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

What is the SMILES notation for (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The canonical SMILES for (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one is C=CCC1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(c2ccccn2)C2CC2)C1=O.

What is the InChIKey of (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The InChIKey is HASHDNIEGYVUBC-FZYUDLCZSA-N. The full InChI is InChI=1S/C30H30Cl2N2O/c1-3-16-30(2)19-25(22-7-6-8-24(32)18-22)27(20-12-14-23(31)15-13-20)34(29(30)35)28(21-10-11-21)26-9-4-5-17-33-26/h3-9,12-15,17-18,21,25,27-28H,1,10-11,16,19H2,2H3/t25-,27-,28?,30?/m1/s1.

What are the key properties of (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 505.49 g/mol, XLogP of 8.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 67998514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).