N-[(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide

C31H33BrN2O6 — CID 166354574

About N-[(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide

N-[(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide (PubChem CID 166354574) has the molecular formula C31H33BrN2O6 and a molecular weight of 609.52 g/mol. Its IUPAC name is N-[(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
• PubChem CID: 166354574
• Molecular Formula: C31H33BrN2O6
• Molecular Weight: 609.52 g/mol
• Exact Mass: 608.15
• IUPAC Name: N-[(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
• SMILES: COc1ccc(C2C(C(=O)NCc3cc4c(cc3Br)OC(C)(C)O4)CCC(=O)N2c2ccc(C)cc2)cc1OC
• InChI: InChI=1S/C31H33BrN2O6/c1-18-6-9-21(10-7-18)34-28(35)13-11-22(29(34)19-8-12-24(37-4)25(14-19)38-5)30(36)33-17-20-15-26-27(16-23(20)32)40-31(2,3)39-26/h6-10,12,14-16,22,29H,11,13,17H2,1-5H3,(H,33,36)
• InChIKey: IMKHGQMHXNXGTE-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.52
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide?

The IUPAC name of N-[(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide (CID 166354574) is N-[(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide.

What is the SMILES notation for N-[(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide?

The canonical SMILES for N-[(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide is COc1ccc(C2C(C(=O)NCc3cc4c(cc3Br)OC(C)(C)O4)CCC(=O)N2c2ccc(C)cc2)cc1OC.

What is the InChIKey of N-[(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide?

The InChIKey is IMKHGQMHXNXGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN2O6/c1-18-6-9-21(10-7-18)34-28(35)13-11-22(29(34)19-8-12-24(37-4)25(14-19)38-5)30(36)33-17-20-15-26-27(16-23(20)32)40-31(2,3)39-26/h6-10,12,14-16,22,29H,11,13,17H2,1-5H3,(H,33,36).

What are the key properties of N-[(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide?

N-[(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 609.52 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 166354574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).