5-[3-methoxy-4-(2-methoxyphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C35H32N4O4 — CID 10120754

About 5-[3-methoxy-4-(2-methoxyphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

5-[3-methoxy-4-(2-methoxyphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 10120754) has the molecular formula C35H32N4O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is 5-[3-methoxy-4-(2-methoxyphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

• Compound Name: 5-[3-methoxy-4-(2-methoxyphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• PubChem CID: 10120754
• Molecular Formula: C35H32N4O4
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.24
• IUPAC Name: 5-[3-methoxy-4-(2-methoxyphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• SMILES: COc1ccccc1-c1ccc(C(=O)N2Cc3ccc(C(=O)NCCc4ccccn4)n3Cc3ccccc32)cc1OC
• InChI: InChI=1S/C35H32N4O4/c1-42-32-13-6-4-11-28(32)29-16-14-24(21-33(29)43-2)35(41)39-23-27-15-17-31(38(27)22-25-9-3-5-12-30(25)39)34(40)37-20-18-26-10-7-8-19-36-26/h3-17,19,21H,18,20,22-23H2,1-2H3,(H,37,40)
• InChIKey: LFDBITBAIFURAK-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-(2-methoxyphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The IUPAC name of 5-[3-methoxy-4-(2-methoxyphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 10120754) is 5-[3-methoxy-4-(2-methoxyphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

What is the SMILES notation for 5-[3-methoxy-4-(2-methoxyphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The canonical SMILES for 5-[3-methoxy-4-(2-methoxyphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is COc1ccccc1-c1ccc(C(=O)N2Cc3ccc(C(=O)NCCc4ccccn4)n3Cc3ccccc32)cc1OC.

What is the InChIKey of 5-[3-methoxy-4-(2-methoxyphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The InChIKey is LFDBITBAIFURAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O4/c1-42-32-13-6-4-11-28(32)29-16-14-24(21-33(29)43-2)35(41)39-23-27-15-17-31(38(27)22-25-9-3-5-12-30(25)39)34(40)37-20-18-26-10-7-8-19-36-26/h3-17,19,21H,18,20,22-23H2,1-2H3,(H,37,40).

What are the key properties of 5-[3-methoxy-4-(2-methoxyphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

5-[3-methoxy-4-(2-methoxyphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 572.67 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-methoxy-4-(2-methoxyphenyl)benzoyl]-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 10120754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).