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

C34H45N7O4 — CID 67202898

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

2,2-dimethylpropyl 5-[ethyl-(2-ethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 67202898) has the molecular formula C34H45N7O4 and a molecular weight of 615.78 g/mol. Its IUPAC name is 2,2-dimethylpropyl 5-[ethyl-(2-ethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 5-[ethyl-(2-ethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
• PubChem CID: 67202898
• Molecular Formula: C34H45N7O4
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.35
• IUPAC Name: 2,2-dimethylpropyl 5-[ethyl-(2-ethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
• SMILES: CCc1ccccc1N(CC)C(=O)N1Cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)nn(C(=O)OCC(C)(C)C)c2C1
• InChI: InChI=1S/C34H45N7O4/c1-7-24-11-9-10-12-28(24)40(8-2)32(43)39-21-27-29(22-39)41(33(44)45-23-34(3,4)5)36-30(27)35-31(42)25-13-15-26(16-14-25)38-19-17-37(6)18-20-38/h9-16H,7-8,17-23H2,1-6H3,(H,35,36,42)
• InChIKey: LAULMKGLRAPKIR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 103.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethylpropyl 5-[ethyl-(2-ethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (CID 67202898) is 2,2-dimethylpropyl 5-[ethyl-(2-ethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.

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

The canonical SMILES for 2,2-dimethylpropyl 5-[ethyl-(2-ethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is CCc1ccccc1N(CC)C(=O)N1Cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)nn(C(=O)OCC(C)(C)C)c2C1.

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

The InChIKey is LAULMKGLRAPKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O4/c1-7-24-11-9-10-12-28(24)40(8-2)32(43)39-21-27-29(22-39)41(33(44)45-23-34(3,4)5)36-30(27)35-31(42)25-13-15-26(16-14-25)38-19-17-37(6)18-20-38/h9-16H,7-8,17-23H2,1-6H3,(H,35,36,42).

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

2,2-dimethylpropyl 5-[ethyl-(2-ethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 615.78 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 5-[ethyl-(2-ethylphenyl)carbamoyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 67202898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).