4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide

C33H37N7O3 — CID 66587789

About 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide

4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 66587789) has the molecular formula C33H37N7O3 and a molecular weight of 579.71 g/mol. Its IUPAC name is 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
• PubChem CID: 66587789
• Molecular Formula: C33H37N7O3
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.30
• IUPAC Name: 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
• SMILES: Cc1cc(C(=O)N2Cc3cn[nH]c3N(C)c3ccccc32)ccc1CNC(=O)N1CCN(Cc2cccc(CO)c2)CC1
• InChI: InChI=1S/C33H37N7O3/c1-23-16-26(32(42)40-21-28-19-35-36-31(28)37(2)29-8-3-4-9-30(29)40)10-11-27(23)18-34-33(43)39-14-12-38(13-15-39)20-24-6-5-7-25(17-24)22-41/h3-11,16-17,19,41H,12-15,18,20-22H2,1-2H3,(H,34,43)(H,35,36)
• InChIKey: QNOXFPMLDCJQHM-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 108.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide?

The IUPAC name of 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide (CID 66587789) is 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide is Cc1cc(C(=O)N2Cc3cn[nH]c3N(C)c3ccccc32)ccc1CNC(=O)N1CCN(Cc2cccc(CO)c2)CC1.

What is the InChIKey of 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide?

The InChIKey is QNOXFPMLDCJQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O3/c1-23-16-26(32(42)40-21-28-19-35-36-31(28)37(2)29-8-3-4-9-30(29)40)10-11-27(23)18-34-33(43)39-14-12-38(13-15-39)20-24-6-5-7-25(17-24)22-41/h3-11,16-17,19,41H,12-15,18,20-22H2,1-2H3,(H,34,43)(H,35,36).

What are the key properties of 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide?

4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 579.71 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(hydroxymethyl)phenyl]methyl]-N-[[2-methyl-4-(10-methyl-1,4-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 66587789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).