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

C31H38N4O6 — CID 67302219

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

[3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-(4-oxopiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 67302219) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is [3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-(4-oxopiperidin-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-hydroxy-3,5-dimethylphenyl)-1-oxo-1-(4-oxopiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 67302219
• Molecular Formula: C31H38N4O6
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.28
• IUPAC Name: [3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-(4-oxopiperidin-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)N2CCC(=O)CC2)cc(C)c1O
• InChI: InChI=1S/C31H38N4O6/c1-20-17-22(18-21(2)28(20)37)19-27(29(38)33-14-10-25(36)11-15-33)41-31(40)34-12-8-24(9-13-34)35-16-7-23-5-3-4-6-26(23)32-30(35)39/h3-6,17-18,24,27,37H,7-16,19H2,1-2H3,(H,32,39)
• InChIKey: QPVKSHNWKKAACS-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-(4-oxopiperidin-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-hydroxy-3,5-dimethylphenyl)-1-oxo-1-(4-oxopiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 67302219) is [3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-(4-oxopiperidin-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-hydroxy-3,5-dimethylphenyl)-1-oxo-1-(4-oxopiperidin-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-hydroxy-3,5-dimethylphenyl)-1-oxo-1-(4-oxopiperidin-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)N2CCC(=O)CC2)cc(C)c1O.

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

The InChIKey is QPVKSHNWKKAACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O6/c1-20-17-22(18-21(2)28(20)37)19-27(29(38)33-14-10-25(36)11-15-33)41-31(40)34-12-8-24(9-13-34)35-16-7-23-5-3-4-6-26(23)32-30(35)39/h3-6,17-18,24,27,37H,7-16,19H2,1-2H3,(H,32,39).

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

[3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-(4-oxopiperidin-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 562.67 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-(4-oxopiperidin-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 67302219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).