ethane;1-[4-[4-[4-[[2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4H-imidazol-5-one

C34H39N7O4 — CID 161426042

About ethane;1-[4-[4-[4-[[2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4H-imidazol-5-one

ethane;1-[4-[4-[4-[[2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4H-imidazol-5-one (PubChem CID 161426042) has the molecular formula C34H39N7O4 and a molecular weight of 609.73 g/mol. Its IUPAC name is ethane;1-[4-[4-[4-[[2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4H-imidazol-5-one.

Molecular Properties

• Compound Name: ethane;1-[4-[4-[4-[[2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4H-imidazol-5-one
• PubChem CID: 161426042
• Molecular Formula: C34H39N7O4
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.31
• IUPAC Name: ethane;1-[4-[4-[4-[[2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4H-imidazol-5-one
• SMILES: CC.O=C1CN=CN1c1ccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccccc5)O4)cc3)CC2)cc1
• InChI: InChI=1S/C32H33N7O4.C2H6/c40-31-18-33-24-39(31)28-8-6-26(7-9-28)36-14-16-37(17-15-36)27-10-12-29(13-11-27)41-19-30-20-42-32(43-30,21-38-23-34-22-35-38)25-4-2-1-3-5-25;1-2/h1-13,22-24,30H,14-21H2;1-2H3
• InChIKey: VXJHHXVRZYXYSF-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 97.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 ethane;1-[4-[4-[4-[[2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4H-imidazol-5-one?

The IUPAC name of ethane;1-[4-[4-[4-[[2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4H-imidazol-5-one (CID 161426042) is ethane;1-[4-[4-[4-[[2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4H-imidazol-5-one.

What is the SMILES notation for ethane;1-[4-[4-[4-[[2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4H-imidazol-5-one?

The canonical SMILES for ethane;1-[4-[4-[4-[[2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4H-imidazol-5-one is CC.O=C1CN=CN1c1ccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccccc5)O4)cc3)CC2)cc1.

What is the InChIKey of ethane;1-[4-[4-[4-[[2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4H-imidazol-5-one?

The InChIKey is VXJHHXVRZYXYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O4.C2H6/c40-31-18-33-24-39(31)28-8-6-26(7-9-28)36-14-16-37(17-15-36)27-10-12-29(13-11-27)41-19-30-20-42-32(43-30,21-38-23-34-22-35-38)25-4-2-1-3-5-25;1-2/h1-13,22-24,30H,14-21H2;1-2H3.

What are the key properties of ethane;1-[4-[4-[4-[[2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4H-imidazol-5-one?

ethane;1-[4-[4-[4-[[2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4H-imidazol-5-one has a molecular weight of 609.73 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[4-[4-[4-[[2-phenyl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4H-imidazol-5-one is sourced from PubChem (CID 161426042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).