5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-methyl-N-(2-pyridin-4-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C39H34N4O3 — CID 10167735

About 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-methyl-N-(2-pyridin-4-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-methyl-N-(2-pyridin-4-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 10167735) has the molecular formula C39H34N4O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-methyl-N-(2-pyridin-4-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

• Compound Name: 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-methyl-N-(2-pyridin-4-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• PubChem CID: 10167735
• Molecular Formula: C39H34N4O3
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.26
• IUPAC Name: 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-methyl-N-(2-pyridin-4-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• SMILES: COc1cc(-c2cccc3ccccc23)ccc1C(=O)N1Cc2ccc(C(=O)N(C)CCc3ccncc3)n2Cc2ccccc21
• InChI: InChI=1S/C39H34N4O3/c1-41(23-20-27-18-21-40-22-19-27)39(45)36-17-15-31-26-43(35-13-6-4-9-30(35)25-42(31)36)38(44)34-16-14-29(24-37(34)46-2)33-12-7-10-28-8-3-5-11-32(28)33/h3-19,21-22,24H,20,23,25-26H2,1-2H3
• InChIKey: DIPITEMMXGVITH-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-methyl-N-(2-pyridin-4-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 10167735) is 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-methyl-N-(2-pyridin-4-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

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

The canonical SMILES for 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-methyl-N-(2-pyridin-4-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is COc1cc(-c2cccc3ccccc23)ccc1C(=O)N1Cc2ccc(C(=O)N(C)CCc3ccncc3)n2Cc2ccccc21.

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

The InChIKey is DIPITEMMXGVITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4O3/c1-41(23-20-27-18-21-40-22-19-27)39(45)36-17-15-31-26-43(35-13-6-4-9-30(35)25-42(31)36)38(44)34-16-14-29(24-37(34)46-2)33-12-7-10-28-8-3-5-11-32(28)33/h3-19,21-22,24H,20,23,25-26H2,1-2H3.

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

5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-methyl-N-(2-pyridin-4-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 606.73 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-methyl-N-(2-pyridin-4-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 10167735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).