2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-hydroxyphenyl)-2-(pyridazin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C37H41N7O5 — CID 145098542

About 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-hydroxyphenyl)-2-(pyridazin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-hydroxyphenyl)-2-(pyridazin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 145098542) has the molecular formula C37H41N7O5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-hydroxyphenyl)-2-(pyridazin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-hydroxyphenyl)-2-(pyridazin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 145098542
• Molecular Formula: C37H41N7O5
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.32
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-hydroxyphenyl)-2-(pyridazin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](Cc6ccnnc6)(c6ccccc6O)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C37H41N7O5/c1-3-27(2)44-36(46)43(26-40-44)31-10-8-29(9-11-31)41-18-20-42(21-19-41)30-12-14-32(15-13-30)47-24-33-25-48-37(49-33,22-28-16-17-38-39-23-28)34-6-4-5-7-35(34)45/h4-17,23,26-27,33,45H,3,18-22,24-25H2,1-2H3/t27?,33-,37+/m1/s1
• InChIKey: QSMUYOAPFSLBJS-JSFLCRQBSA-N
• XLogP: 4.72
• TPSA: 120.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-hydroxyphenyl)-2-(pyridazin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-hydroxyphenyl)-2-(pyridazin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 145098542) is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-hydroxyphenyl)-2-(pyridazin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-hydroxyphenyl)-2-(pyridazin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-hydroxyphenyl)-2-(pyridazin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](Cc6ccnnc6)(c6ccccc6O)O5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-hydroxyphenyl)-2-(pyridazin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The InChIKey is QSMUYOAPFSLBJS-JSFLCRQBSA-N. The full InChI is InChI=1S/C37H41N7O5/c1-3-27(2)44-36(46)43(26-40-44)31-10-8-29(9-11-31)41-18-20-42(21-19-41)30-12-14-32(15-13-30)47-24-33-25-48-37(49-33,22-28-16-17-38-39-23-28)34-6-4-5-7-35(34)45/h4-17,23,26-27,33,45H,3,18-22,24-25H2,1-2H3/t27?,33-,37+/m1/s1.

What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-hydroxyphenyl)-2-(pyridazin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-hydroxyphenyl)-2-(pyridazin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 663.78 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-hydroxyphenyl)-2-(pyridazin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 145098542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).