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

C31H38BrClN4O3 — CID 91233200

About 1-acetyl-N-[3-[5-(2-bromobenzoyl)-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-bromobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide (PubChem CID 91233200) has the molecular formula C31H38BrClN4O3 and a molecular weight of 630.03 g/mol. Its IUPAC name is 1-acetyl-N-[3-[5-(2-bromobenzoyl)-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-bromobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
• PubChem CID: 91233200
• Molecular Formula: C31H38BrClN4O3
• Molecular Weight: 630.03 g/mol
• Exact Mass: 628.18
• IUPAC Name: 1-acetyl-N-[3-[5-(2-bromobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4ccccc4Br)CC3C2)c2ccc(C)c(Cl)c2)CC1
• InChI: InChI=1S/C31H38BrClN4O3/c1-21-8-9-26(16-29(21)33)37(30(39)23-10-14-35(15-11-23)22(2)38)13-5-12-34-17-24-19-36(20-25(24)18-34)31(40)27-6-3-4-7-28(27)32/h3-4,6-9,16,23-25H,5,10-15,17-20H2,1-2H3
• InChIKey: IKRGQPMUVXRBSQ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 64.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.03
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-[5-(2-bromobenzoyl)-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-bromobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide (CID 91233200) is 1-acetyl-N-[3-[5-(2-bromobenzoyl)-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-bromobenzoyl)-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-bromobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4ccccc4Br)CC3C2)c2ccc(C)c(Cl)c2)CC1.

What is the InChIKey of 1-acetyl-N-[3-[5-(2-bromobenzoyl)-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 IKRGQPMUVXRBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrClN4O3/c1-21-8-9-26(16-29(21)33)37(30(39)23-10-14-35(15-11-23)22(2)38)13-5-12-34-17-24-19-36(20-25(24)18-34)31(40)27-6-3-4-7-28(27)32/h3-4,6-9,16,23-25H,5,10-15,17-20H2,1-2H3.

What are the key properties of 1-acetyl-N-[3-[5-(2-bromobenzoyl)-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-bromobenzoyl)-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 630.03 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[3-[5-(2-bromobenzoyl)-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 91233200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).