2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate

C31H37N7O4 — CID 135474476

About 2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate

2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate (PubChem CID 135474476) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is 2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate.

Molecular Properties

• Compound Name: 2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate
• PubChem CID: 135474476
• Molecular Formula: C31H37N7O4
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.29
• IUPAC Name: 2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate
• SMILES: Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCN(CCOC(=O)C2CC2)CC1
• InChI: InChI=1S/C31H37N7O4/c1-21-17-23(29(39)38-20-25-19-33-35(2)28(25)34-26-5-3-4-6-27(26)38)9-10-24(21)18-32-31(41)37-13-11-36(12-14-37)15-16-42-30(40)22-7-8-22/h3-6,9-10,17,19,22,34H,7-8,11-16,18,20H2,1-2H3,(H,32,41)
• InChIKey: JVJMDASETLFJAK-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 112.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate?

The IUPAC name of 2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate (CID 135474476) is 2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate.

What is the SMILES notation for 2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate?

The canonical SMILES for 2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate is Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCN(CCOC(=O)C2CC2)CC1.

What is the InChIKey of 2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate?

The InChIKey is JVJMDASETLFJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4/c1-21-17-23(29(39)38-20-25-19-33-35(2)28(25)34-26-5-3-4-6-27(26)38)9-10-24(21)18-32-31(41)37-13-11-36(12-14-37)15-16-42-30(40)22-7-8-22/h3-6,9-10,17,19,22,34H,7-8,11-16,18,20H2,1-2H3,(H,32,41).

What are the key properties of 2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate?

2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate has a molecular weight of 571.68 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate is sourced from PubChem (CID 135474476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).