1-[7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinolin-1-yl]pyrrolidin-3-ol

C35H34Cl2N4O3 — CID 175950443

About 1-[7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinolin-1-yl]pyrrolidin-3-ol

1-[7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinolin-1-yl]pyrrolidin-3-ol (PubChem CID 175950443) has the molecular formula C35H34Cl2N4O3 and a molecular weight of 629.59 g/mol. Its IUPAC name is 1-[7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinolin-1-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinolin-1-yl]pyrrolidin-3-ol
• PubChem CID: 175950443
• Molecular Formula: C35H34Cl2N4O3
• Molecular Weight: 629.59 g/mol
• Exact Mass: 628.20
• IUPAC Name: 1-[7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinolin-1-yl]pyrrolidin-3-ol
• SMILES: OC1CCN(c2nccc3ccc(C#CC45CCC(OCc6c(-c7c(Cl)cncc7Cl)noc6C6CC6)(CC4)CC5)cc23)C1
• InChI: InChI=1S/C35H34Cl2N4O3/c36-28-18-38-19-29(37)30(28)31-27(32(44-40-31)24-3-4-24)21-43-35-12-9-34(10-13-35,11-14-35)8-5-22-1-2-23-6-15-39-33(26(23)17-22)41-16-7-25(42)20-41/h1-2,6,15,17-19,24-25,42H,3-4,7,9-14,16,20-21H2
• InChIKey: TXOGLHFWZCVNEO-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 84.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.59
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinolin-1-yl]pyrrolidin-3-ol?

The IUPAC name of 1-[7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinolin-1-yl]pyrrolidin-3-ol (CID 175950443) is 1-[7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinolin-1-yl]pyrrolidin-3-ol.

What is the SMILES notation for 1-[7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinolin-1-yl]pyrrolidin-3-ol?

The canonical SMILES for 1-[7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinolin-1-yl]pyrrolidin-3-ol is OC1CCN(c2nccc3ccc(C#CC45CCC(OCc6c(-c7c(Cl)cncc7Cl)noc6C6CC6)(CC4)CC5)cc23)C1.

What is the InChIKey of 1-[7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinolin-1-yl]pyrrolidin-3-ol?

The InChIKey is TXOGLHFWZCVNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl2N4O3/c36-28-18-38-19-29(37)30(28)31-27(32(44-40-31)24-3-4-24)21-43-35-12-9-34(10-13-35,11-14-35)8-5-22-1-2-23-6-15-39-33(26(23)17-22)41-16-7-25(42)20-41/h1-2,6,15,17-19,24-25,42H,3-4,7,9-14,16,20-21H2.

What are the key properties of 1-[7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinolin-1-yl]pyrrolidin-3-ol?

1-[7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinolin-1-yl]pyrrolidin-3-ol has a molecular weight of 629.59 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinolin-1-yl]pyrrolidin-3-ol is sourced from PubChem (CID 175950443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).