[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate

C35H47N7O5 — CID 135540793

About [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate

[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate (PubChem CID 135540793) has the molecular formula C35H47N7O5 and a molecular weight of 645.81 g/mol. Its IUPAC name is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
• PubChem CID: 135540793
• Molecular Formula: C35H47N7O5
• Molecular Weight: 645.81 g/mol
• Exact Mass: 645.36
• IUPAC Name: [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(n3nc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc(C)c1O
• InChI: InChI=1S/C35H47N7O5/c1-24-21-26(22-25(2)31(24)43)23-30(33(44)40-19-17-39(18-20-40)28-9-13-38(3)14-10-28)47-35(46)41-15-11-29(12-16-41)42-34(45)36-32(37-42)27-7-5-4-6-8-27/h4-8,21-22,28-30,43H,9-20,23H2,1-3H3,(H,36,37,45)/t30-/m1/s1
• InChIKey: CFSMTVUZCNFNRG-SSEXGKCCSA-N
• XLogP: 3.18
• TPSA: 127.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.81
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate (CID 135540793) is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate is Cc1cc(C[C@@H](OC(=O)N2CCC(n3nc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc(C)c1O.

What is the InChIKey of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate?

The InChIKey is CFSMTVUZCNFNRG-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H47N7O5/c1-24-21-26(22-25(2)31(24)43)23-30(33(44)40-19-17-39(18-20-40)28-9-13-38(3)14-10-28)47-35(46)41-15-11-29(12-16-41)42-34(45)36-32(37-42)27-7-5-4-6-8-27/h4-8,21-22,28-30,43H,9-20,23H2,1-3H3,(H,36,37,45)/t30-/m1/s1.

What are the key properties of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate?

[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate has a molecular weight of 645.81 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 135540793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).