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

C34H45ClN4O3 — CID 91021281

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

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (PubChem CID 91021281) has the molecular formula C34H45ClN4O3 and a molecular weight of 593.21 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 91021281
• Molecular Formula: C34H45ClN4O3
• Molecular Weight: 593.21 g/mol
• Exact Mass: 592.32
• IUPAC Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4c(C)cc(C)cc4C)CC3C2)c2ccc(C)c(Cl)c2)CC1
• InChI: InChI=1S/C34H45ClN4O3/c1-22-15-24(3)32(25(4)16-22)34(42)38-20-28-18-36(19-29(28)21-38)11-6-12-39(30-8-7-23(2)31(35)17-30)33(41)27-9-13-37(14-10-27)26(5)40/h7-8,15-17,27-29H,6,9-14,18-21H2,1-5H3
• InChIKey: OAAHIFIYWWILIY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 64.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.21
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (CID 91021281) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4c(C)cc(C)cc4C)CC3C2)c2ccc(C)c(Cl)c2)CC1.

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

The InChIKey is OAAHIFIYWWILIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClN4O3/c1-22-15-24(3)32(25(4)16-22)34(42)38-20-28-18-36(19-29(28)21-38)11-6-12-39(30-8-7-23(2)31(35)17-30)33(41)27-9-13-37(14-10-27)26(5)40/h7-8,15-17,27-29H,6,9-14,18-21H2,1-5H3.

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

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide has a molecular weight of 593.21 g/mol, XLogP of 5.26, 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-chloro-4-methylphenyl)-N-[3-[5-(2,4,6-trimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 91021281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).