1-acetyl-N-[3-[5-(2-bromo-5-methoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide

C32H40BrClN4O4 — CID 91548059

About 1-acetyl-N-[3-[5-(2-bromo-5-methoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide

1-acetyl-N-[3-[5-(2-bromo-5-methoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide (PubChem CID 91548059) has the molecular formula C32H40BrClN4O4 and a molecular weight of 660.05 g/mol. Its IUPAC name is 1-acetyl-N-[3-[5-(2-bromo-5-methoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[3-[5-(2-bromo-5-methoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
• PubChem CID: 91548059
• Molecular Formula: C32H40BrClN4O4
• Molecular Weight: 660.05 g/mol
• Exact Mass: 658.19
• IUPAC Name: 1-acetyl-N-[3-[5-(2-bromo-5-methoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
• SMILES: COc1ccc(Br)c(C(=O)N2CC3CN(CCCN(C(=O)C4CCN(C(C)=O)CC4)c4ccc(C)c(Cl)c4)CC3C2)c1
• InChI: InChI=1S/C32H40BrClN4O4/c1-21-5-6-26(15-30(21)34)38(31(40)23-9-13-36(14-10-23)22(2)39)12-4-11-35-17-24-19-37(20-25(24)18-35)32(41)28-16-27(42-3)7-8-29(28)33/h5-8,15-16,23-25H,4,9-14,17-20H2,1-3H3
• InChIKey: MVOYKRWZSMMPTE-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.05
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-[5-(2-bromo-5-methoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-[3-[5-(2-bromo-5-methoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide (CID 91548059) is 1-acetyl-N-[3-[5-(2-bromo-5-methoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-[3-[5-(2-bromo-5-methoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-[3-[5-(2-bromo-5-methoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide is COc1ccc(Br)c(C(=O)N2CC3CN(CCCN(C(=O)C4CCN(C(C)=O)CC4)c4ccc(C)c(Cl)c4)CC3C2)c1.

What is the InChIKey of 1-acetyl-N-[3-[5-(2-bromo-5-methoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?

The InChIKey is MVOYKRWZSMMPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BrClN4O4/c1-21-5-6-26(15-30(21)34)38(31(40)23-9-13-36(14-10-23)22(2)39)12-4-11-35-17-24-19-37(20-25(24)18-35)32(41)28-16-27(42-3)7-8-29(28)33/h5-8,15-16,23-25H,4,9-14,17-20H2,1-3H3.

What are the key properties of 1-acetyl-N-[3-[5-(2-bromo-5-methoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?

1-acetyl-N-[3-[5-(2-bromo-5-methoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide has a molecular weight of 660.05 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[3-[5-(2-bromo-5-methoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 91548059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).