4-[[4-[2-(7-chloroisoquinolin-1-yl)ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole

C31H26Cl3N3O2 — CID 175950415

About 4-[[4-[2-(7-chloroisoquinolin-1-yl)ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole

4-[[4-[2-(7-chloroisoquinolin-1-yl)ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole (PubChem CID 175950415) has the molecular formula C31H26Cl3N3O2 and a molecular weight of 578.93 g/mol. Its IUPAC name is 4-[[4-[2-(7-chloroisoquinolin-1-yl)ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[[4-[2-(7-chloroisoquinolin-1-yl)ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole
• PubChem CID: 175950415
• Molecular Formula: C31H26Cl3N3O2
• Molecular Weight: 578.93 g/mol
• Exact Mass: 577.11
• IUPAC Name: 4-[[4-[2-(7-chloroisoquinolin-1-yl)ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole
• SMILES: Clc1ccc2ccnc(C#CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)c2c1
• InChI: InChI=1S/C31H26Cl3N3O2/c32-21-4-3-19-6-14-36-26(22(19)15-21)5-7-30-8-11-31(12-9-30,13-10-30)38-18-23-28(37-39-29(23)20-1-2-20)27-24(33)16-35-17-25(27)34/h3-4,6,14-17,20H,1-2,8-13,18H2
• InChIKey: LUYUYKLMTBOHRB-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 61.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.93
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(7-chloroisoquinolin-1-yl)ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole?

The IUPAC name of 4-[[4-[2-(7-chloroisoquinolin-1-yl)ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole (CID 175950415) is 4-[[4-[2-(7-chloroisoquinolin-1-yl)ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole.

What is the SMILES notation for 4-[[4-[2-(7-chloroisoquinolin-1-yl)ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole?

The canonical SMILES for 4-[[4-[2-(7-chloroisoquinolin-1-yl)ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole is Clc1ccc2ccnc(C#CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)c2c1.

What is the InChIKey of 4-[[4-[2-(7-chloroisoquinolin-1-yl)ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole?

The InChIKey is LUYUYKLMTBOHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl3N3O2/c32-21-4-3-19-6-14-36-26(22(19)15-21)5-7-30-8-11-31(12-9-30,13-10-30)38-18-23-28(37-39-29(23)20-1-2-20)27-24(33)16-35-17-25(27)34/h3-4,6,14-17,20H,1-2,8-13,18H2.

What are the key properties of 4-[[4-[2-(7-chloroisoquinolin-1-yl)ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole?

4-[[4-[2-(7-chloroisoquinolin-1-yl)ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole has a molecular weight of 578.93 g/mol, XLogP of 8.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(7-chloroisoquinolin-1-yl)ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole is sourced from PubChem (CID 175950415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).