N-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2-piperidin-1-ylacetamide

C31H42N4O2 — CID 69365988

About N-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2-piperidin-1-ylacetamide

N-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2-piperidin-1-ylacetamide (PubChem CID 69365988) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is N-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2-piperidin-1-ylacetamide.

Molecular Properties

• Compound Name: N-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2-piperidin-1-ylacetamide
• PubChem CID: 69365988
• Molecular Formula: C31H42N4O2
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.33
• IUPAC Name: N-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2-piperidin-1-ylacetamide
• SMILES: Cc1cccc(C)c1C(=O)N1CC2CN(c3cccc(CCCNC(=O)CN4CCCCC4)c3)CC2C1
• InChI: InChI=1S/C31H42N4O2/c1-23-9-6-10-24(2)30(23)31(37)35-20-26-18-34(19-27(26)21-35)28-13-7-11-25(17-28)12-8-14-32-29(36)22-33-15-4-3-5-16-33/h6-7,9-11,13,17,26-27H,3-5,8,12,14-16,18-22H2,1-2H3,(H,32,36)
• InChIKey: QENYBOMAJLOBGX-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2-piperidin-1-ylacetamide?

The IUPAC name of N-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2-piperidin-1-ylacetamide (CID 69365988) is N-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2-piperidin-1-ylacetamide.

What is the SMILES notation for N-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2-piperidin-1-ylacetamide?

The canonical SMILES for N-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2-piperidin-1-ylacetamide is Cc1cccc(C)c1C(=O)N1CC2CN(c3cccc(CCCNC(=O)CN4CCCCC4)c3)CC2C1.

What is the InChIKey of N-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2-piperidin-1-ylacetamide?

The InChIKey is QENYBOMAJLOBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-23-9-6-10-24(2)30(23)31(37)35-20-26-18-34(19-27(26)21-35)28-13-7-11-25(17-28)12-8-14-32-29(36)22-33-15-4-3-5-16-33/h6-7,9-11,13,17,26-27H,3-5,8,12,14-16,18-22H2,1-2H3,(H,32,36).

What are the key properties of N-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2-piperidin-1-ylacetamide?

N-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2-piperidin-1-ylacetamide has a molecular weight of 502.70 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]propyl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 69365988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).