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

C29H30N4O — CID 92748055

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

(4R)-4-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92748055) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is (4R)-4-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• PubChem CID: 92748055
• Molecular Formula: C29H30N4O
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.24
• IUPAC Name: (4R)-4-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• SMILES: Cc1ccc(CNC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C29H30N4O/c1-21-10-12-22(13-11-21)19-30-29(34)33-20-24-7-4-5-8-26(24)32-18-6-9-27(32)28(33)23-14-16-25(17-15-23)31(2)3/h4-18,28H,19-20H2,1-3H3,(H,30,34)/t28-/m1/s1
• InChIKey: GCIYUSKWVSYPGM-MUUNZHRXSA-N
• XLogP: 5.67
• TPSA: 40.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92748055) is (4R)-4-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

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

The canonical SMILES for (4R)-4-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is Cc1ccc(CNC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccc(N(C)C)cc2)cc1.

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

The InChIKey is GCIYUSKWVSYPGM-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H30N4O/c1-21-10-12-22(13-11-21)19-30-29(34)33-20-24-7-4-5-8-26(24)32-18-6-9-27(32)28(33)23-14-16-25(17-15-23)31(2)3/h4-18,28H,19-20H2,1-3H3,(H,30,34)/t28-/m1/s1.

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

(4R)-4-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92748055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).