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

C37H38IN9O4 — CID 163932256

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

2-(1-iodopropyl)-4-[4-[4-[4-[[2-isoquinolin-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 163932256) has the molecular formula C37H38IN9O4 and a molecular weight of 799.67 g/mol. Its IUPAC name is 2-(1-iodopropyl)-4-[4-[4-[4-[[2-isoquinolin-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-(1-iodopropyl)-4-[4-[4-[4-[[2-isoquinolin-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 163932256
• Molecular Formula: C37H38IN9O4
• Molecular Weight: 799.67 g/mol
• Exact Mass: 799.21
• IUPAC Name: 2-(1-iodopropyl)-4-[4-[4-[4-[[2-isoquinolin-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(I)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6nccc7ccccc67)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C37H38IN9O4/c1-2-34(38)47-36(48)45(26-42-47)30-9-7-28(8-10-30)43-19-21-44(22-20-43)29-11-13-31(14-12-29)49-23-32-24-50-37(51-32,25-46-40-17-18-41-46)35-33-6-4-3-5-27(33)15-16-39-35/h3-18,26,32,34H,2,19-25H2,1H3
• InChIKey: RJRHNQMAKLZLAJ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 117.59 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.67
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-iodopropyl)-4-[4-[4-[4-[[2-isoquinolin-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-(1-iodopropyl)-4-[4-[4-[4-[[2-isoquinolin-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 163932256) is 2-(1-iodopropyl)-4-[4-[4-[4-[[2-isoquinolin-1-yl-2-(triazol-2-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-(1-iodopropyl)-4-[4-[4-[4-[[2-isoquinolin-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-(1-iodopropyl)-4-[4-[4-[4-[[2-isoquinolin-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(I)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6nccc7ccccc67)O5)cc4)CC3)cc2)c1=O.

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

The InChIKey is RJRHNQMAKLZLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38IN9O4/c1-2-34(38)47-36(48)45(26-42-47)30-9-7-28(8-10-30)43-19-21-44(22-20-43)29-11-13-31(14-12-29)49-23-32-24-50-37(51-32,25-46-40-17-18-41-46)35-33-6-4-3-5-27(33)15-16-39-35/h3-18,26,32,34H,2,19-25H2,1H3.

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

2-(1-iodopropyl)-4-[4-[4-[4-[[2-isoquinolin-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 799.67 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-iodopropyl)-4-[4-[4-[4-[[2-isoquinolin-1-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 163932256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).