N-cyclopropyl-7-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepine-2-carboxamide

C32H31N7O3 — CID 72725419

About N-cyclopropyl-7-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepine-2-carboxamide

N-cyclopropyl-7-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepine-2-carboxamide (PubChem CID 72725419) has the molecular formula C32H31N7O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is N-cyclopropyl-7-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-7-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepine-2-carboxamide
• PubChem CID: 72725419
• Molecular Formula: C32H31N7O3
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.25
• IUPAC Name: N-cyclopropyl-7-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepine-2-carboxamide
• SMILES: O=C(NC1CC1)c1cn2c(n1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCCC3)cc1)CC2
• InChI: InChI=1S/C32H31N7O3/c40-30(25-7-5-15-33-28(25)37-16-3-4-17-37)34-22-11-9-21(10-12-22)32(42)39-19-18-38-20-26(31(41)35-23-13-14-23)36-29(38)24-6-1-2-8-27(24)39/h1-2,5-12,15,20,23H,3-4,13-14,16-19H2,(H,34,40)(H,35,41)
• InChIKey: DHJJSJBMSJAWRB-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepine-2-carboxamide?

The IUPAC name of N-cyclopropyl-7-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepine-2-carboxamide (CID 72725419) is N-cyclopropyl-7-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepine-2-carboxamide.

What is the SMILES notation for N-cyclopropyl-7-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepine-2-carboxamide?

The canonical SMILES for N-cyclopropyl-7-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepine-2-carboxamide is O=C(NC1CC1)c1cn2c(n1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCCC3)cc1)CC2.

What is the InChIKey of N-cyclopropyl-7-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepine-2-carboxamide?

The InChIKey is DHJJSJBMSJAWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O3/c40-30(25-7-5-15-33-28(25)37-16-3-4-17-37)34-22-11-9-21(10-12-22)32(42)39-19-18-38-20-26(31(41)35-23-13-14-23)36-29(38)24-6-1-2-8-27(24)39/h1-2,5-12,15,20,23H,3-4,13-14,16-19H2,(H,34,40)(H,35,41).

What are the key properties of N-cyclopropyl-7-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepine-2-carboxamide?

N-cyclopropyl-7-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepine-2-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-7-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzodiazepine-2-carboxamide is sourced from PubChem (CID 72725419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).