5-[4-[2-(1-hydroxyethyl)phenyl]-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C35H32N4O3 — CID 15952180

About 5-[4-[2-(1-hydroxyethyl)phenyl]-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

5-[4-[2-(1-hydroxyethyl)phenyl]-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 15952180) has the molecular formula C35H32N4O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 5-[4-[2-(1-hydroxyethyl)phenyl]-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[2-(1-hydroxyethyl)phenyl]-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• PubChem CID: 15952180
• Molecular Formula: C35H32N4O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.25
• IUPAC Name: 5-[4-[2-(1-hydroxyethyl)phenyl]-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• SMILES: Cc1cc(C(=O)N2Cc3ccc(C(=O)NCc4cccnc4)n3Cc3ccccc32)ccc1-c1ccccc1C(C)O
• InChI: InChI=1S/C35H32N4O3/c1-23-18-26(13-15-29(23)31-11-5-4-10-30(31)24(2)40)35(42)39-22-28-14-16-33(34(41)37-20-25-8-7-17-36-19-25)38(28)21-27-9-3-6-12-32(27)39/h3-19,24,40H,20-22H2,1-2H3,(H,37,41)
• InChIKey: MNBPKVXBRRCFCR-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[4-[2-(1-hydroxyethyl)phenyl]-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 15952180) is 5-[4-[2-(1-hydroxyethyl)phenyl]-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

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

The canonical SMILES for 5-[4-[2-(1-hydroxyethyl)phenyl]-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is Cc1cc(C(=O)N2Cc3ccc(C(=O)NCc4cccnc4)n3Cc3ccccc32)ccc1-c1ccccc1C(C)O.

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

The InChIKey is MNBPKVXBRRCFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O3/c1-23-18-26(13-15-29(23)31-11-5-4-10-30(31)24(2)40)35(42)39-22-28-14-16-33(34(41)37-20-25-8-7-17-36-19-25)38(28)21-27-9-3-6-12-32(27)39/h3-19,24,40H,20-22H2,1-2H3,(H,37,41).

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

5-[4-[2-(1-hydroxyethyl)phenyl]-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(1-hydroxyethyl)phenyl]-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 15952180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).