2-[2-tert-butyl-4-[9-(pyridin-3-ylmethylcarbamoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzoic acid

C37H34N4O4 — CID 68690256

About 2-[2-tert-butyl-4-[9-(pyridin-3-ylmethylcarbamoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzoic acid

2-[2-tert-butyl-4-[9-(pyridin-3-ylmethylcarbamoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzoic acid (PubChem CID 68690256) has the molecular formula C37H34N4O4 and a molecular weight of 598.70 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[9-(pyridin-3-ylmethylcarbamoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-4-[9-(pyridin-3-ylmethylcarbamoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzoic acid
• PubChem CID: 68690256
• Molecular Formula: C37H34N4O4
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.26
• IUPAC Name: 2-[2-tert-butyl-4-[9-(pyridin-3-ylmethylcarbamoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzoic acid
• SMILES: CC(C)(C)c1cc(C(=O)N2Cc3ccc(C(=O)NCc4cccnc4)n3Cc3ccccc32)ccc1-c1ccccc1C(=O)O
• InChI: InChI=1S/C37H34N4O4/c1-37(2,3)31-19-25(14-16-29(31)28-11-5-6-12-30(28)36(44)45)35(43)41-23-27-15-17-33(34(42)39-21-24-9-8-18-38-20-24)40(27)22-26-10-4-7-13-32(26)41/h4-20H,21-23H2,1-3H3,(H,39,42)(H,44,45)
• InChIKey: PJULWPUNDDJOHK-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-4-[9-(pyridin-3-ylmethylcarbamoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzoic acid?

The IUPAC name of 2-[2-tert-butyl-4-[9-(pyridin-3-ylmethylcarbamoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzoic acid (CID 68690256) is 2-[2-tert-butyl-4-[9-(pyridin-3-ylmethylcarbamoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[2-tert-butyl-4-[9-(pyridin-3-ylmethylcarbamoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzoic acid?

The canonical SMILES for 2-[2-tert-butyl-4-[9-(pyridin-3-ylmethylcarbamoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzoic acid is CC(C)(C)c1cc(C(=O)N2Cc3ccc(C(=O)NCc4cccnc4)n3Cc3ccccc32)ccc1-c1ccccc1C(=O)O.

What is the InChIKey of 2-[2-tert-butyl-4-[9-(pyridin-3-ylmethylcarbamoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzoic acid?

The InChIKey is PJULWPUNDDJOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O4/c1-37(2,3)31-19-25(14-16-29(31)28-11-5-6-12-30(28)36(44)45)35(43)41-23-27-15-17-33(34(42)39-21-24-9-8-18-38-20-24)40(27)22-26-10-4-7-13-32(26)41/h4-20H,21-23H2,1-3H3,(H,39,42)(H,44,45).

What are the key properties of 2-[2-tert-butyl-4-[9-(pyridin-3-ylmethylcarbamoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzoic acid?

2-[2-tert-butyl-4-[9-(pyridin-3-ylmethylcarbamoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzoic acid has a molecular weight of 598.70 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-4-[9-(pyridin-3-ylmethylcarbamoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzoic acid is sourced from PubChem (CID 68690256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).