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

C29H30N4O2 — CID 50790327

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

4-[4-(dimethylamino)phenyl]-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 50790327) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(dimethylamino)phenyl]-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• PubChem CID: 50790327
• Molecular Formula: C29H30N4O2
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.24
• IUPAC Name: 4-[4-(dimethylamino)phenyl]-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• SMILES: COc1cccc(CNC(=O)N2Cc3ccccc3-n3cccc3C2c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C29H30N4O2/c1-31(2)24-15-13-22(14-16-24)28-27-12-7-17-32(27)26-11-5-4-9-23(26)20-33(28)29(34)30-19-21-8-6-10-25(18-21)35-3/h4-18,28H,19-20H2,1-3H3,(H,30,34)
• InChIKey: ZTTYOMNTQWSZEH-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-(dimethylamino)phenyl]-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 50790327) is 4-[4-(dimethylamino)phenyl]-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

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

The canonical SMILES for 4-[4-(dimethylamino)phenyl]-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COc1cccc(CNC(=O)N2Cc3ccccc3-n3cccc3C2c2ccc(N(C)C)cc2)c1.

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

The InChIKey is ZTTYOMNTQWSZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-31(2)24-15-13-22(14-16-24)28-27-12-7-17-32(27)26-11-5-4-9-23(26)20-33(28)29(34)30-19-21-8-6-10-25(18-21)35-3/h4-18,28H,19-20H2,1-3H3,(H,30,34).

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

4-[4-(dimethylamino)phenyl]-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(dimethylamino)phenyl]-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 50790327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).