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

C30H31N7O2 — CID 68687943

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

5-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 68687943) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 5-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• PubChem CID: 68687943
• Molecular Formula: C30H31N7O2
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.25
• IUPAC Name: 5-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• SMILES: CN1CCN(c2ccc(C(=O)N3Cc4ccc(C(=O)NCc5cccnc5)n4Cc4ccccc43)cn2)CC1
• InChI: InChI=1S/C30H31N7O2/c1-34-13-15-35(16-14-34)28-11-8-23(19-32-28)30(39)37-21-25-9-10-27(29(38)33-18-22-5-4-12-31-17-22)36(25)20-24-6-2-3-7-26(24)37/h2-12,17,19H,13-16,18,20-21H2,1H3,(H,33,38)
• InChIKey: VDVUVFRSTFEXEI-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 68687943) is 5-[6-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The canonical SMILES for 5-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is CN1CCN(c2ccc(C(=O)N3Cc4ccc(C(=O)NCc5cccnc5)n4Cc4ccccc43)cn2)CC1.

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

The InChIKey is VDVUVFRSTFEXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-34-13-15-35(16-14-34)28-11-8-23(19-32-28)30(39)37-21-25-9-10-27(29(38)33-18-22-5-4-12-31-17-22)36(25)20-24-6-2-3-7-26(24)37/h2-12,17,19H,13-16,18,20-21H2,1H3,(H,33,38).

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

5-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 521.63 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 68687943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).