[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C39H53BrN6O7 — CID 143294725

About [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 143294725) has the molecular formula C39H53BrN6O7 and a molecular weight of 797.79 g/mol. Its IUPAC name is [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 143294725
• Molecular Formula: C39H53BrN6O7
• Molecular Weight: 797.79 g/mol
• Exact Mass: 796.32
• IUPAC Name: [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCOC(=O)CCN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C39H53BrN6O7/c1-3-52-35(47)13-16-42-14-9-30(10-15-42)43-20-22-44(23-21-43)37(49)34(26-28-24-27(2)36(48)32(40)25-28)53-39(51)45-17-11-31(12-18-45)46-19-8-29-6-4-5-7-33(29)41-38(46)50/h4-7,24-25,30-31,34,48H,3,8-23,26H2,1-2H3,(H,41,50)/t34-/m1/s1
• InChIKey: CLJLRQVSHZYGKZ-UUWRZZSWSA-N
• XLogP: 4.63
• TPSA: 135.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.79
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 143294725) is [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCOC(=O)CCN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C)c(O)c(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is CLJLRQVSHZYGKZ-UUWRZZSWSA-N. The full InChI is InChI=1S/C39H53BrN6O7/c1-3-52-35(47)13-16-42-14-9-30(10-15-42)43-20-22-44(23-21-43)37(49)34(26-28-24-27(2)36(48)32(40)25-28)53-39(51)45-17-11-31(12-18-45)46-19-8-29-6-4-5-7-33(29)41-38(46)50/h4-7,24-25,30-31,34,48H,3,8-23,26H2,1-2H3,(H,41,50)/t34-/m1/s1.

What are the key properties of [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 797.79 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 143294725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).