5-acetyl-6-(2,4-dichlorophenyl)-N-[1-(dimethylamino)propyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-2-carboxamide

C29H34Cl2N4O3 — CID 68991889

About 5-acetyl-6-(2,4-dichlorophenyl)-N-[1-(dimethylamino)propyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-2-carboxamide

5-acetyl-6-(2,4-dichlorophenyl)-N-[1-(dimethylamino)propyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-2-carboxamide (PubChem CID 68991889) has the molecular formula C29H34Cl2N4O3 and a molecular weight of 557.52 g/mol. Its IUPAC name is 5-acetyl-6-(2,4-dichlorophenyl)-N-[1-(dimethylamino)propyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-acetyl-6-(2,4-dichlorophenyl)-N-[1-(dimethylamino)propyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-2-carboxamide
• PubChem CID: 68991889
• Molecular Formula: C29H34Cl2N4O3
• Molecular Weight: 557.52 g/mol
• Exact Mass: 556.20
• IUPAC Name: 5-acetyl-6-(2,4-dichlorophenyl)-N-[1-(dimethylamino)propyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-2-carboxamide
• SMILES: CCC(NC(=O)c1ccc2c(c1)NC1=C(C(=O)CC(C)(C)C1)C(c1ccc(Cl)cc1Cl)N2C(C)=O)N(C)C
• InChI: InChI=1S/C29H34Cl2N4O3/c1-7-25(34(5)6)33-28(38)17-8-11-23-21(12-17)32-22-14-29(3,4)15-24(37)26(22)27(35(23)16(2)36)19-10-9-18(30)13-20(19)31/h8-13,25,27,32H,7,14-15H2,1-6H3,(H,33,38)
• InChIKey: QQYABBNWNAAVLW-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-(2,4-dichlorophenyl)-N-[1-(dimethylamino)propyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-2-carboxamide?

The IUPAC name of 5-acetyl-6-(2,4-dichlorophenyl)-N-[1-(dimethylamino)propyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-2-carboxamide (CID 68991889) is 5-acetyl-6-(2,4-dichlorophenyl)-N-[1-(dimethylamino)propyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-2-carboxamide.

What is the SMILES notation for 5-acetyl-6-(2,4-dichlorophenyl)-N-[1-(dimethylamino)propyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-2-carboxamide?

The canonical SMILES for 5-acetyl-6-(2,4-dichlorophenyl)-N-[1-(dimethylamino)propyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-2-carboxamide is CCC(NC(=O)c1ccc2c(c1)NC1=C(C(=O)CC(C)(C)C1)C(c1ccc(Cl)cc1Cl)N2C(C)=O)N(C)C.

What is the InChIKey of 5-acetyl-6-(2,4-dichlorophenyl)-N-[1-(dimethylamino)propyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-2-carboxamide?

The InChIKey is QQYABBNWNAAVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N4O3/c1-7-25(34(5)6)33-28(38)17-8-11-23-21(12-17)32-22-14-29(3,4)15-24(37)26(22)27(35(23)16(2)36)19-10-9-18(30)13-20(19)31/h8-13,25,27,32H,7,14-15H2,1-6H3,(H,33,38).

What are the key properties of 5-acetyl-6-(2,4-dichlorophenyl)-N-[1-(dimethylamino)propyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-2-carboxamide?

5-acetyl-6-(2,4-dichlorophenyl)-N-[1-(dimethylamino)propyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-2-carboxamide has a molecular weight of 557.52 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-6-(2,4-dichlorophenyl)-N-[1-(dimethylamino)propyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-2-carboxamide is sourced from PubChem (CID 68991889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).