[(2R)-3-(3,4-dibromophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5,7,8-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C33H44Br2N6O4 — CID 70993023

About [(2R)-3-(3,4-dibromophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5,7,8-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(3,4-dibromophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5,7,8-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 70993023) has the molecular formula C33H44Br2N6O4 and a molecular weight of 748.56 g/mol. Its IUPAC name is [(2R)-3-(3,4-dibromophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5,7,8-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(3,4-dibromophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5,7,8-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 70993023
• Molecular Formula: C33H44Br2N6O4
• Molecular Weight: 748.56 g/mol
• Exact Mass: 746.18
• IUPAC Name: [(2R)-3-(3,4-dibromophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5,7,8-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: O=C(O[C@H](Cc1ccc(Br)c(Br)c1)C(=O)N1CCC(N2CCNCC2)CC1)N1CCC(N2CCC3=CCCC=C3NC2=O)CC1
• InChI: InChI=1S/C33H44Br2N6O4/c34-27-6-5-23(21-28(27)35)22-30(31(42)39-14-8-25(9-15-39)38-19-12-36-13-20-38)45-33(44)40-16-10-26(11-17-40)41-18-7-24-3-1-2-4-29(24)37-32(41)43/h3-6,21,25-26,30,36H,1-2,7-20,22H2,(H,37,43)/t30-/m1/s1
• InChIKey: VOFTXAYMHBIDQP-SSEXGKCCSA-N
• XLogP: 4.64
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.56
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,4-dibromophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5,7,8-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(3,4-dibromophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5,7,8-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 70993023) is [(2R)-3-(3,4-dibromophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5,7,8-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(3,4-dibromophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5,7,8-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(3,4-dibromophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5,7,8-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is O=C(O[C@H](Cc1ccc(Br)c(Br)c1)C(=O)N1CCC(N2CCNCC2)CC1)N1CCC(N2CCC3=CCCC=C3NC2=O)CC1.

What is the InChIKey of [(2R)-3-(3,4-dibromophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5,7,8-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is VOFTXAYMHBIDQP-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H44Br2N6O4/c34-27-6-5-23(21-28(27)35)22-30(31(42)39-14-8-25(9-15-39)38-19-12-36-13-20-38)45-33(44)40-16-10-26(11-17-40)41-18-7-24-3-1-2-4-29(24)37-32(41)43/h3-6,21,25-26,30,36H,1-2,7-20,22H2,(H,37,43)/t30-/m1/s1.

What are the key properties of [(2R)-3-(3,4-dibromophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5,7,8-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(3,4-dibromophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5,7,8-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 748.56 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3,4-dibromophenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5,7,8-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70993023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).