[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C35H47BrN6O4 — CID 67301988

About [3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 67301988) has the molecular formula C35H47BrN6O4 and a molecular weight of 695.70 g/mol. Its IUPAC name is [3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 67301988
• Molecular Formula: C35H47BrN6O4
• Molecular Weight: 695.70 g/mol
• Exact Mass: 694.28
• IUPAC Name: [3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc(C)c1Br
• InChI: InChI=1S/C35H47BrN6O4/c1-24-21-26(22-25(2)32(24)36)23-31(33(43)40-19-17-39(18-20-40)28-7-12-37-13-8-28)46-35(45)41-14-10-29(11-15-41)42-16-9-27-5-3-4-6-30(27)38-34(42)44/h3-6,21-22,28-29,31,37H,7-20,23H2,1-2H3,(H,38,44)
• InChIKey: SFEXLNDRSXKZPE-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.70
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 67301988) is [3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc(C)c1Br.

What is the InChIKey of [3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is SFEXLNDRSXKZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47BrN6O4/c1-24-21-26(22-25(2)32(24)36)23-31(33(43)40-19-17-39(18-20-40)28-7-12-37-13-8-28)46-35(45)41-14-10-29(11-15-41)42-16-9-27-5-3-4-6-30(27)38-34(42)44/h3-6,21-22,28-29,31,37H,7-20,23H2,1-2H3,(H,38,44).

What are the key properties of [3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 695.70 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-bromo-3,5-dimethylphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67301988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).