N-cyclopentyl-4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-1-carboxamide

C33H46N6O2 — CID 68576031

About N-cyclopentyl-4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-1-carboxamide

N-cyclopentyl-4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-1-carboxamide (PubChem CID 68576031) has the molecular formula C33H46N6O2 and a molecular weight of 558.77 g/mol. Its IUPAC name is N-cyclopentyl-4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-cyclopentyl-4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-1-carboxamide
• PubChem CID: 68576031
• Molecular Formula: C33H46N6O2
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.37
• IUPAC Name: N-cyclopentyl-4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-1-carboxamide
• SMILES: Cc1ncnc(C)c1C(=O)N1CC2CN(CCC(c3ccccc3)C3CCN(C(=O)NC4CCCC4)CC3)CC2C1
• InChI: InChI=1S/C33H46N6O2/c1-23-31(24(2)35-22-34-23)32(40)39-20-27-18-37(19-28(27)21-39)15-14-30(25-8-4-3-5-9-25)26-12-16-38(17-13-26)33(41)36-29-10-6-7-11-29/h3-5,8-9,22,26-30H,6-7,10-21H2,1-2H3,(H,36,41)
• InChIKey: OQNZOBAFJJKZQQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-1-carboxamide?

The IUPAC name of N-cyclopentyl-4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-1-carboxamide (CID 68576031) is N-cyclopentyl-4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-1-carboxamide.

What is the SMILES notation for N-cyclopentyl-4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-1-carboxamide?

The canonical SMILES for N-cyclopentyl-4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-1-carboxamide is Cc1ncnc(C)c1C(=O)N1CC2CN(CCC(c3ccccc3)C3CCN(C(=O)NC4CCCC4)CC3)CC2C1.

What is the InChIKey of N-cyclopentyl-4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-1-carboxamide?

The InChIKey is OQNZOBAFJJKZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O2/c1-23-31(24(2)35-22-34-23)32(40)39-20-27-18-37(19-28(27)21-39)15-14-30(25-8-4-3-5-9-25)26-12-16-38(17-13-26)33(41)36-29-10-6-7-11-29/h3-5,8-9,22,26-30H,6-7,10-21H2,1-2H3,(H,36,41).

What are the key properties of N-cyclopentyl-4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-1-carboxamide?

N-cyclopentyl-4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-1-carboxamide has a molecular weight of 558.77 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidine-1-carboxamide is sourced from PubChem (CID 68576031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).