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

C30H31Cl2NO3 — CID 58573739

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

(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 58573739) has the molecular formula C30H31Cl2NO3 and a molecular weight of 524.49 g/mol. Its IUPAC name is (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
• PubChem CID: 58573739
• Molecular Formula: C30H31Cl2NO3
• Molecular Weight: 524.49 g/mol
• Exact Mass: 523.17
• IUPAC Name: (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)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(Cc2ccc(OC)cc2OC)C1=O
• InChI: InChI=1S/C30H31Cl2NO3/c1-5-15-30(2)18-26(21-7-6-8-24(32)16-21)28(20-9-12-23(31)13-10-20)33(29(30)34)19-22-11-14-25(35-3)17-27(22)36-4/h5-14,16-17,26,28H,1,15,18-19H2,2-4H3/t26-,28-,30?/m1/s1
• InChIKey: SSBHLJLCTMHWLD-HAHKYSPUSA-N
• XLogP: 7.85
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.49
LogP ≤ 5	7.85
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 (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one (CID 58573739) is (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

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

The canonical SMILES for (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)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(Cc2ccc(OC)cc2OC)C1=O.

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

The InChIKey is SSBHLJLCTMHWLD-HAHKYSPUSA-N. The full InChI is InChI=1S/C30H31Cl2NO3/c1-5-15-30(2)18-26(21-7-6-8-24(32)16-21)28(20-9-12-23(31)13-10-20)33(29(30)34)19-22-11-14-25(35-3)17-27(22)36-4/h5-14,16-17,26,28H,1,15,18-19H2,2-4H3/t26-,28-,30?/m1/s1.

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

(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 524.49 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 58573739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).