4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(1,5-dihydroxypentan-3-yl)-1,2,4-triazol-3-one

C34H38Cl2N10O6 — CID 137469669

About 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(1,5-dihydroxypentan-3-yl)-1,2,4-triazol-3-one

4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(1,5-dihydroxypentan-3-yl)-1,2,4-triazol-3-one (PubChem CID 137469669) has the molecular formula C34H38Cl2N10O6 and a molecular weight of 753.65 g/mol. Its IUPAC name is 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(1,5-dihydroxypentan-3-yl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(1,5-dihydroxypentan-3-yl)-1,2,4-triazol-3-one
• PubChem CID: 137469669
• Molecular Formula: C34H38Cl2N10O6
• Molecular Weight: 753.65 g/mol
• Exact Mass: 752.24
• IUPAC Name: 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(1,5-dihydroxypentan-3-yl)-1,2,4-triazol-3-one
• SMILES: O=c1n(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)cn4)CC3)cc2)cnn1C(CCO)CCO
• InChI: InChI=1S/C34H38Cl2N10O6/c35-24-1-7-30(31(36)17-24)34(21-44-22-38-40-41-44)51-20-29(52-34)19-50-28-6-8-32(37-18-28)43-13-11-42(12-14-43)25-2-4-26(5-3-25)45-23-39-46(33(45)49)27(9-15-47)10-16-48/h1-8,17-18,22-23,27,29,47-48H,9-16,19-21H2/t29-,34-/m1/s1
• InChIKey: ZBUOZXSTNQNZMA-ANHUGMMASA-N
• XLogP: 2.70
• TPSA: 170.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.65
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(1,5-dihydroxypentan-3-yl)-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(1,5-dihydroxypentan-3-yl)-1,2,4-triazol-3-one (CID 137469669) is 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(1,5-dihydroxypentan-3-yl)-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(1,5-dihydroxypentan-3-yl)-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(1,5-dihydroxypentan-3-yl)-1,2,4-triazol-3-one is O=c1n(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)cn4)CC3)cc2)cnn1C(CCO)CCO.

What is the InChIKey of 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(1,5-dihydroxypentan-3-yl)-1,2,4-triazol-3-one?

The InChIKey is ZBUOZXSTNQNZMA-ANHUGMMASA-N. The full InChI is InChI=1S/C34H38Cl2N10O6/c35-24-1-7-30(31(36)17-24)34(21-44-22-38-40-41-44)51-20-29(52-34)19-50-28-6-8-32(37-18-28)43-13-11-42(12-14-43)25-2-4-26(5-3-25)45-23-39-46(33(45)49)27(9-15-47)10-16-48/h1-8,17-18,22-23,27,29,47-48H,9-16,19-21H2/t29-,34-/m1/s1.

What are the key properties of 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(1,5-dihydroxypentan-3-yl)-1,2,4-triazol-3-one?

4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(1,5-dihydroxypentan-3-yl)-1,2,4-triazol-3-one has a molecular weight of 753.65 g/mol, XLogP of 2.70, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(1,5-dihydroxypentan-3-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 137469669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).