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

C33H43ClN4O4 — CID 91419062

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methoxy-3-methylbenzoyl)-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-methoxy-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (PubChem CID 91419062) has the molecular formula C33H43ClN4O4 and a molecular weight of 595.18 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methoxy-3-methylbenzoyl)-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-methoxy-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 91419062
• Molecular Formula: C33H43ClN4O4
• Molecular Weight: 595.18 g/mol
• Exact Mass: 594.30
• IUPAC Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methoxy-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
• SMILES: COc1c(C)cccc1C(=O)N1CC2CN(CCCN(C(=O)C3CCN(C(C)=O)CC3)c3ccc(C)c(Cl)c3)CC2C1
• InChI: InChI=1S/C33H43ClN4O4/c1-22-9-10-28(17-30(22)34)38(32(40)25-11-15-36(16-12-25)24(3)39)14-6-13-35-18-26-20-37(21-27(26)19-35)33(41)29-8-5-7-23(2)31(29)42-4/h5,7-10,17,25-27H,6,11-16,18-21H2,1-4H3
• InChIKey: JGJKGCMHLGHOGJ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.18
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methoxy-3-methylbenzoyl)-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-methoxy-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (CID 91419062) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methoxy-3-methylbenzoyl)-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-methoxy-3-methylbenzoyl)-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-methoxy-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide is COc1c(C)cccc1C(=O)N1CC2CN(CCCN(C(=O)C3CCN(C(C)=O)CC3)c3ccc(C)c(Cl)c3)CC2C1.

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

The InChIKey is JGJKGCMHLGHOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN4O4/c1-22-9-10-28(17-30(22)34)38(32(40)25-11-15-36(16-12-25)24(3)39)14-6-13-35-18-26-20-37(21-27(26)19-35)33(41)29-8-5-7-23(2)31(29)42-4/h5,7-10,17,25-27H,6,11-16,18-21H2,1-4H3.

What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-methoxy-3-methylbenzoyl)-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-methoxy-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide has a molecular weight of 595.18 g/mol, XLogP of 4.65, 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-chloro-4-methylphenyl)-N-[3-[5-(2-methoxy-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 91419062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).