(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one

C29H33Cl2NO3 — CID 58573694

About (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one

(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one (PubChem CID 58573694) has the molecular formula C29H33Cl2NO3 and a molecular weight of 514.49 g/mol. Its IUPAC name is (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one.

Molecular Properties

• Compound Name: (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one
• PubChem CID: 58573694
• Molecular Formula: C29H33Cl2NO3
• Molecular Weight: 514.49 g/mol
• Exact Mass: 513.18
• IUPAC Name: (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one
• SMILES: CC1(C)OCC(C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N(C3C=CCC3)C2=O)O1
• InChI: InChI=1S/C29H33Cl2NO3/c1-28(2)34-18-24(35-28)16-29(3)17-25(20-7-6-8-22(31)15-20)26(19-11-13-21(30)14-12-19)32(27(29)33)23-9-4-5-10-23/h4,6-9,11-15,23-26H,5,10,16-18H2,1-3H3/t23?,24?,25-,26-,29+/m1/s1
• InChIKey: YODRLKGPMYNZOU-TWVHPSGESA-N
• XLogP: 7.32
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.49
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
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 (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one?

The IUPAC name of (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one (CID 58573694) is (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one.

What is the SMILES notation for (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one?

The canonical SMILES for (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one is CC1(C)OCC(C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N(C3C=CCC3)C2=O)O1.

What is the InChIKey of (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one?

The InChIKey is YODRLKGPMYNZOU-TWVHPSGESA-N. The full InChI is InChI=1S/C29H33Cl2NO3/c1-28(2)34-18-24(35-28)16-29(3)17-25(20-7-6-8-22(31)15-20)26(19-11-13-21(30)14-12-19)32(27(29)33)23-9-4-5-10-23/h4,6-9,11-15,23-26H,5,10,16-18H2,1-3H3/t23?,24?,25-,26-,29+/m1/s1.

What are the key properties of (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one?

(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one has a molecular weight of 514.49 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one is sourced from PubChem (CID 58573694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).