5-[6-(butylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C29H30N6O2 — CID 68688328

About 5-[6-(butylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

5-[6-(butylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 68688328) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 5-[6-(butylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(butylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• PubChem CID: 68688328
• Molecular Formula: C29H30N6O2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.24
• IUPAC Name: 5-[6-(butylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• SMILES: CCCCNc1ccc(C(=O)N2Cc3ccc(C(=O)NCc4cccnc4)n3Cc3ccccc32)cn1
• InChI: InChI=1S/C29H30N6O2/c1-2-3-15-31-27-13-10-22(18-32-27)29(37)35-20-24-11-12-26(28(36)33-17-21-7-6-14-30-16-21)34(24)19-23-8-4-5-9-25(23)35/h4-14,16,18H,2-3,15,17,19-20H2,1H3,(H,31,32)(H,33,36)
• InChIKey: KZEISNSKSNWXDV-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-(butylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The IUPAC name of 5-[6-(butylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 68688328) is 5-[6-(butylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

What is the SMILES notation for 5-[6-(butylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The canonical SMILES for 5-[6-(butylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is CCCCNc1ccc(C(=O)N2Cc3ccc(C(=O)NCc4cccnc4)n3Cc3ccccc32)cn1.

What is the InChIKey of 5-[6-(butylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The InChIKey is KZEISNSKSNWXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-2-3-15-31-27-13-10-22(18-32-27)29(37)35-20-24-11-12-26(28(36)33-17-21-7-6-14-30-16-21)34(24)19-23-8-4-5-9-25(23)35/h4-14,16,18H,2-3,15,17,19-20H2,1H3,(H,31,32)(H,33,36).

What are the key properties of 5-[6-(butylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

5-[6-(butylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(butylamino)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 68688328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).