4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C29H29N3O4 — CID 50790005

About 4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 50790005) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• PubChem CID: 50790005
• Molecular Formula: C29H29N3O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.22
• IUPAC Name: 4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• SMILES: COc1cccc(CNC(=O)N2Cc3ccccc3-n3cccc3C2c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C29H29N3O4/c1-34-23-10-6-8-20(16-23)18-30-29(33)32-19-22-9-4-5-11-24(22)31-15-7-12-25(31)28(32)21-13-14-26(35-2)27(17-21)36-3/h4-17,28H,18-19H2,1-3H3,(H,30,33)
• InChIKey: ODIMMCKXICZTPM-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 64.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The IUPAC name of 4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 50790005) is 4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The canonical SMILES for 4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COc1cccc(CNC(=O)N2Cc3ccccc3-n3cccc3C2c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of 4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The InChIKey is ODIMMCKXICZTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-34-23-10-6-8-20(16-23)18-30-29(33)32-19-22-9-4-5-11-24(22)31-15-7-12-25(31)28(32)21-13-14-26(35-2)27(17-21)36-3/h4-17,28H,18-19H2,1-3H3,(H,30,33).

What are the key properties of 4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 50790005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).