[3-(3,5-dibromo-4-methylphenyl)-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

C34H44Br2N6O4 — CID 67301581

About [3-(3,5-dibromo-4-methylphenyl)-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-(3,5-dibromo-4-methylphenyl)-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 67301581) has the molecular formula C34H44Br2N6O4 and a molecular weight of 760.57 g/mol. Its IUPAC name is [3-(3,5-dibromo-4-methylphenyl)-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-(3,5-dibromo-4-methylphenyl)-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: 67301581
• Molecular Formula: C34H44Br2N6O4
• Molecular Weight: 760.57 g/mol
• Exact Mass: 758.18
• IUPAC Name: [3-(3,5-dibromo-4-methylphenyl)-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: Cc1c(Br)cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc1Br
• InChI: InChI=1S/C34H44Br2N6O4/c1-23-28(35)20-24(21-29(23)36)22-31(32(43)40-18-16-39(17-19-40)26-6-11-37-12-7-26)46-34(45)41-13-9-27(10-14-41)42-15-8-25-4-2-3-5-30(25)38-33(42)44/h2-5,20-21,26-27,31,37H,6-19,22H2,1H3,(H,38,44)
• InChIKey: YZAHYBQDOLZDOT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dibromo-4-methylphenyl)-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-(3,5-dibromo-4-methylphenyl)-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 67301581) is [3-(3,5-dibromo-4-methylphenyl)-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-(3,5-dibromo-4-methylphenyl)-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-(3,5-dibromo-4-methylphenyl)-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 Cc1c(Br)cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc1Br.

What is the InChIKey of [3-(3,5-dibromo-4-methylphenyl)-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 YZAHYBQDOLZDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44Br2N6O4/c1-23-28(35)20-24(21-29(23)36)22-31(32(43)40-18-16-39(17-19-40)26-6-11-37-12-7-26)46-34(45)41-13-9-27(10-14-41)42-15-8-25-4-2-3-5-30(25)38-33(42)44/h2-5,20-21,26-27,31,37H,6-19,22H2,1H3,(H,38,44).

What are the key properties of [3-(3,5-dibromo-4-methylphenyl)-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-(3,5-dibromo-4-methylphenyl)-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 760.57 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,5-dibromo-4-methylphenyl)-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 67301581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).