(4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C31H31N3O3 — CID 92724038

About (4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92724038) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is (4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• PubChem CID: 92724038
• Molecular Formula: C31H31N3O3
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.24
• IUPAC Name: (4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
• SMILES: COc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc3c2CCCC3)cc1OC
• InChI: InChI=1S/C31H31N3O3/c1-36-28-17-16-22(19-29(28)37-2)30-27-15-8-18-33(27)26-14-6-4-10-23(26)20-34(30)31(35)32-25-13-7-11-21-9-3-5-12-24(21)25/h4,6-8,10-11,13-19,30H,3,5,9,12,20H2,1-2H3,(H,32,35)/t30-/m1/s1
• InChIKey: OTECXBNPZUVTFW-SSEXGKCCSA-N
• XLogP: 6.51
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The IUPAC name of (4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92724038) is (4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

What is the SMILES notation for (4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The canonical SMILES for (4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc3c2CCCC3)cc1OC.

What is the InChIKey of (4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

The InChIKey is OTECXBNPZUVTFW-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-36-28-17-16-22(19-29(28)37-2)30-27-15-8-18-33(27)26-14-6-4-10-23(26)20-34(30)31(35)32-25-13-7-11-21-9-3-5-12-24(21)25/h4,6-8,10-11,13-19,30H,3,5,9,12,20H2,1-2H3,(H,32,35)/t30-/m1/s1.

What are the key properties of (4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?

(4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(3,4-dimethoxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92724038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).