1-propan-2-yl-3-[4-[4-[4-[[4-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one

C29H37N7O4 — CID 145098558

About 1-propan-2-yl-3-[4-[4-[4-[[4-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one

1-propan-2-yl-3-[4-[4-[4-[[4-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one (PubChem CID 145098558) has the molecular formula C29H37N7O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is 1-propan-2-yl-3-[4-[4-[4-[[4-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-propan-2-yl-3-[4-[4-[4-[[4-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one
• PubChem CID: 145098558
• Molecular Formula: C29H37N7O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.29
• IUPAC Name: 1-propan-2-yl-3-[4-[4-[4-[[4-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one
• SMILES: CC(C)N1CCN(c2ccc(N3CCN(c4ccc(OCC5OCC(Cn6nccn6)O5)cc4)CC3)cc2)C1=O
• InChI: InChI=1S/C29H37N7O4/c1-22(2)34-17-18-35(29(34)37)25-5-3-23(4-6-25)32-13-15-33(16-14-32)24-7-9-26(10-8-24)38-21-28-39-20-27(40-28)19-36-30-11-12-31-36/h3-12,22,27-28H,13-21H2,1-2H3
• InChIKey: RDRPNAUJRSZKDZ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 88.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 1-propan-2-yl-3-[4-[4-[4-[[4-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one?

The IUPAC name of 1-propan-2-yl-3-[4-[4-[4-[[4-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one (CID 145098558) is 1-propan-2-yl-3-[4-[4-[4-[[4-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one.

What is the SMILES notation for 1-propan-2-yl-3-[4-[4-[4-[[4-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one?

The canonical SMILES for 1-propan-2-yl-3-[4-[4-[4-[[4-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one is CC(C)N1CCN(c2ccc(N3CCN(c4ccc(OCC5OCC(Cn6nccn6)O5)cc4)CC3)cc2)C1=O.

What is the InChIKey of 1-propan-2-yl-3-[4-[4-[4-[[4-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one?

The InChIKey is RDRPNAUJRSZKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O4/c1-22(2)34-17-18-35(29(34)37)25-5-3-23(4-6-25)32-13-15-33(16-14-32)24-7-9-26(10-8-24)38-21-28-39-20-27(40-28)19-36-30-11-12-31-36/h3-12,22,27-28H,13-21H2,1-2H3.

What are the key properties of 1-propan-2-yl-3-[4-[4-[4-[[4-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one?

1-propan-2-yl-3-[4-[4-[4-[[4-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one has a molecular weight of 547.66 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propan-2-yl-3-[4-[4-[4-[[4-(triazol-2-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one is sourced from PubChem (CID 145098558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).