[3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-(methylsulfamoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C36H51N7O7S — CID 67302360

About [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-(methylsulfamoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-(methylsulfamoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 67302360) has the molecular formula C36H51N7O7S and a molecular weight of 725.91 g/mol. Its IUPAC name is [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-(methylsulfamoyl)piperazin-1-yl]piperidin-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: [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-(methylsulfamoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 67302360
• Molecular Formula: C36H51N7O7S
• Molecular Weight: 725.91 g/mol
• Exact Mass: 725.36
• IUPAC Name: [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-(methylsulfamoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CNS(=O)(=O)N1CCN(C2CCN(C(=O)C(Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C36H51N7O7S/c1-25-22-27(23-26(2)33(25)44)24-32(34(45)40-13-9-29(10-14-40)39-18-20-42(21-19-39)51(48,49)37-3)50-36(47)41-15-11-30(12-16-41)43-17-8-28-6-4-5-7-31(28)38-35(43)46/h4-7,22-23,29-30,32,37,44H,8-21,24H2,1-3H3,(H,38,46)
• InChIKey: QOVIRHADKMNGQI-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 155.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.91
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-(methylsulfamoyl)piperazin-1-yl]piperidin-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 [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-(methylsulfamoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 67302360) is [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-(methylsulfamoyl)piperazin-1-yl]piperidin-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 [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-(methylsulfamoyl)piperazin-1-yl]piperidin-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 [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-(methylsulfamoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CNS(=O)(=O)N1CCN(C2CCN(C(=O)C(Cc3cc(C)c(O)c(C)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

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

The InChIKey is QOVIRHADKMNGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N7O7S/c1-25-22-27(23-26(2)33(25)44)24-32(34(45)40-13-9-29(10-14-40)39-18-20-42(21-19-39)51(48,49)37-3)50-36(47)41-15-11-30(12-16-41)43-17-8-28-6-4-5-7-31(28)38-35(43)46/h4-7,22-23,29-30,32,37,44H,8-21,24H2,1-3H3,(H,38,46).

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

[3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-(methylsulfamoyl)piperazin-1-yl]piperidin-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 725.91 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-(methylsulfamoyl)piperazin-1-yl]piperidin-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 67302360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).