3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C29H26N6O6 — CID 71214680

About 3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 71214680) has the molecular formula C29H26N6O6 and a molecular weight of 554.56 g/mol. Its IUPAC name is 3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

• Compound Name: 3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
• PubChem CID: 71214680
• Molecular Formula: C29H26N6O6
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.19
• IUPAC Name: 3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
• SMILES: CN1Cc2c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3ccccc3-4)ncn2-c2ccccc2C1=O
• InChI: InChI=1S/C29H26N6O6/c1-32-14-22-24(30-16-34(22)20-10-5-3-8-18(20)26(32)36)28(38)40-12-7-13-41-29(39)25-23-15-33(2)27(37)19-9-4-6-11-21(19)35(23)17-31-25/h3-6,8-11,16-17H,7,12-15H2,1-2H3
• InChIKey: QUPRGXFIBZXDEM-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 128.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?

The IUPAC name of 3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 71214680) is 3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

What is the SMILES notation for 3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?

The canonical SMILES for 3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CN1Cc2c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3ccccc3-4)ncn2-c2ccccc2C1=O.

What is the InChIKey of 3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?

The InChIKey is QUPRGXFIBZXDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O6/c1-32-14-22-24(30-16-34(22)20-10-5-3-8-18(20)26(32)36)28(38)40-12-7-13-41-29(39)25-23-15-33(2)27(37)19-9-4-6-11-21(19)35(23)17-31-25/h3-6,8-11,16-17H,7,12-15H2,1-2H3.

What are the key properties of 3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?

3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 554.56 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 71214680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).