[3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyltriazolidin-1-yl)piperidine-1-carboxylate

C35H49N7O5 — CID 67273378

About [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyltriazolidin-1-yl)piperidine-1-carboxylate

[3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyltriazolidin-1-yl)piperidine-1-carboxylate (PubChem CID 67273378) has the molecular formula C35H49N7O5 and a molecular weight of 647.82 g/mol. Its IUPAC name is [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyltriazolidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyltriazolidin-1-yl)piperidine-1-carboxylate
• PubChem CID: 67273378
• Molecular Formula: C35H49N7O5
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.38
• IUPAC Name: [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyltriazolidin-1-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC(N3NN(c4ccccc4)CC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc(C)c1O
• InChI: InChI=1S/C35H49N7O5/c1-25-21-27(22-26(2)33(25)44)23-31(34(45)39-13-9-28(10-14-39)38-19-17-37(3)18-20-38)47-35(46)40-15-11-30(12-16-40)42-32(43)24-41(36-42)29-7-5-4-6-8-29/h4-8,21-22,28,30-31,36,44H,9-20,23-24H2,1-3H3
• InChIKey: MKAPTYROGOVTLG-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 112.14 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	647.82
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyltriazolidin-1-yl)piperidine-1-carboxylate?

The IUPAC name of [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyltriazolidin-1-yl)piperidine-1-carboxylate (CID 67273378) is [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyltriazolidin-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyltriazolidin-1-yl)piperidine-1-carboxylate?

The canonical SMILES for [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyltriazolidin-1-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3NN(c4ccccc4)CC3=O)CC2)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc(C)c1O.

What is the InChIKey of [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyltriazolidin-1-yl)piperidine-1-carboxylate?

The InChIKey is MKAPTYROGOVTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N7O5/c1-25-21-27(22-26(2)33(25)44)23-31(34(45)39-13-9-28(10-14-39)38-19-17-37(3)18-20-38)47-35(46)40-15-11-30(12-16-40)42-32(43)24-41(36-42)29-7-5-4-6-8-29/h4-8,21-22,28,30-31,36,44H,9-20,23-24H2,1-3H3.

What are the key properties of [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyltriazolidin-1-yl)piperidine-1-carboxylate?

[3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyltriazolidin-1-yl)piperidine-1-carboxylate has a molecular weight of 647.82 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyltriazolidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67273378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).