4-[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]piperidin-2-one;ethane

C36H49N9O5 — CID 144755147

About 4-[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]piperidin-2-one;ethane

4-[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]piperidin-2-one;ethane (PubChem CID 144755147) has the molecular formula C36H49N9O5 and a molecular weight of 687.85 g/mol. Its IUPAC name is 4-[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]piperidin-2-one;ethane.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]piperidin-2-one;ethane
• PubChem CID: 144755147
• Molecular Formula: C36H49N9O5
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.39
• IUPAC Name: 4-[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]piperidin-2-one;ethane
• SMILES: CC.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(C6CCNC(=O)C6)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C34H43N9O5.C2H6/c1-3-25(2)43-33(45)41(24-38-43)29-6-4-27(5-7-29)39-16-18-40(19-17-39)28-8-10-30(11-9-28)46-21-31-22-47-34(48-31,23-42-36-14-15-37-42)26-12-13-35-32(44)20-26;1-2/h4-11,14-15,24-26,31H,3,12-13,16-23H2,1-2H3,(H,35,44);1-2H3
• InChIKey: SFTINCMFMFXQQW-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 133.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	3.67
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 4-[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]piperidin-2-one;ethane?

The IUPAC name of 4-[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]piperidin-2-one;ethane (CID 144755147) is 4-[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]piperidin-2-one;ethane.

What is the SMILES notation for 4-[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]piperidin-2-one;ethane?

The canonical SMILES for 4-[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]piperidin-2-one;ethane is CC.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(C6CCNC(=O)C6)O5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 4-[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]piperidin-2-one;ethane?

The InChIKey is SFTINCMFMFXQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N9O5.C2H6/c1-3-25(2)43-33(45)41(24-38-43)29-6-4-27(5-7-29)39-16-18-40(19-17-39)28-8-10-30(11-9-28)46-21-31-22-47-34(48-31,23-42-36-14-15-37-42)26-12-13-35-32(44)20-26;1-2/h4-11,14-15,24-26,31H,3,12-13,16-23H2,1-2H3,(H,35,44);1-2H3.

What are the key properties of 4-[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]piperidin-2-one;ethane?

4-[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]piperidin-2-one;ethane has a molecular weight of 687.85 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]piperidin-2-one;ethane is sourced from PubChem (CID 144755147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).