2-butan-2-yl-4-[4-[4-[4-[[2-quinolin-5-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-ol

C38H43N9O4 — CID 144755053

About 2-butan-2-yl-4-[4-[4-[4-[[2-quinolin-5-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-ol

2-butan-2-yl-4-[4-[4-[4-[[2-quinolin-5-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-ol (PubChem CID 144755053) has the molecular formula C38H43N9O4 and a molecular weight of 689.82 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[2-quinolin-5-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-ol.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[4-[[2-quinolin-5-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-ol
• PubChem CID: 144755053
• Molecular Formula: C38H43N9O4
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.34
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[4-[[2-quinolin-5-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-ol
• SMILES: CCC(C)N1N=CN(c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6cccc7ncccc67)O5)cc4)CC3)cc2)C1O
• InChI: InChI=1S/C38H43N9O4/c1-3-28(2)47-37(48)45(27-42-47)31-11-9-29(10-12-31)43-20-22-44(23-21-43)30-13-15-32(16-14-30)49-24-33-25-50-38(51-33,26-46-40-18-19-41-46)35-7-4-8-36-34(35)6-5-17-39-36/h4-19,27-28,33,37,48H,3,20-26H2,1-2H3
• InChIKey: AKOFASVJTGYVFE-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 116.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[[2-quinolin-5-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-ol?

The IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[2-quinolin-5-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-ol (CID 144755053) is 2-butan-2-yl-4-[4-[4-[4-[[2-quinolin-5-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-ol.

What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[4-[[2-quinolin-5-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-ol?

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[4-[[2-quinolin-5-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-ol is CCC(C)N1N=CN(c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6cccc7ncccc67)O5)cc4)CC3)cc2)C1O.

What is the InChIKey of 2-butan-2-yl-4-[4-[4-[4-[[2-quinolin-5-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-ol?

The InChIKey is AKOFASVJTGYVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N9O4/c1-3-28(2)47-37(48)45(27-42-47)31-11-9-29(10-12-31)43-20-22-44(23-21-43)30-13-15-32(16-14-30)49-24-33-25-50-38(51-33,26-46-40-18-19-41-46)35-7-4-8-36-34(35)6-5-17-39-36/h4-19,27-28,33,37,48H,3,20-26H2,1-2H3.

What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[2-quinolin-5-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-ol?

2-butan-2-yl-4-[4-[4-[4-[[2-quinolin-5-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-ol has a molecular weight of 689.82 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[4-[[2-quinolin-5-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-ol is sourced from PubChem (CID 144755053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).