hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

C35H47N7O4 — CID 44519303

About hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 44519303) has the molecular formula C35H47N7O4 and a molecular weight of 629.81 g/mol. Its IUPAC name is hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
• PubChem CID: 44519303
• Molecular Formula: C35H47N7O4
• Molecular Weight: 629.81 g/mol
• Exact Mass: 629.37
• IUPAC Name: hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
• SMILES: CCCCCCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c2c1CN(C(=O)Nc1c(CC)cccc1CC)C2
• InChI: InChI=1S/C35H47N7O4/c1-5-8-9-10-22-46-35(45)42-30-24-41(34(44)36-31-25(6-2)12-11-13-26(31)7-3)23-29(30)32(38-42)37-33(43)27-14-16-28(17-15-27)40-20-18-39(4)19-21-40/h11-17H,5-10,18-24H2,1-4H3,(H,36,44)(H,37,38,43)
• InChIKey: ZFHWXNIADMJZHV-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 112.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.81
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

The IUPAC name of hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (CID 44519303) is hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.

What is the SMILES notation for hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

The canonical SMILES for hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is CCCCCCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c2c1CN(C(=O)Nc1c(CC)cccc1CC)C2.

What is the InChIKey of hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

The InChIKey is ZFHWXNIADMJZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O4/c1-5-8-9-10-22-46-35(45)42-30-24-41(34(44)36-31-25(6-2)12-11-13-26(31)7-3)23-29(30)32(38-42)37-33(43)27-14-16-28(17-15-27)40-20-18-39(4)19-21-40/h11-17H,5-10,18-24H2,1-4H3,(H,36,44)(H,37,38,43).

What are the key properties of hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 629.81 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 5-[(2,6-diethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 44519303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).