7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-1-(3-hydroxyazetidin-1-yl)isoquinoline-3-carboxylic acid

C35H34Cl2N4O5 — CID 155018107

About 7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-1-(3-hydroxyazetidin-1-yl)isoquinoline-3-carboxylic acid

7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-1-(3-hydroxyazetidin-1-yl)isoquinoline-3-carboxylic acid (PubChem CID 155018107) has the molecular formula C35H34Cl2N4O5 and a molecular weight of 661.59 g/mol. Its IUPAC name is 7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-1-(3-hydroxyazetidin-1-yl)isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-1-(3-hydroxyazetidin-1-yl)isoquinoline-3-carboxylic acid
• PubChem CID: 155018107
• Molecular Formula: C35H34Cl2N4O5
• Molecular Weight: 661.59 g/mol
• Exact Mass: 660.19
• IUPAC Name: 7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-1-(3-hydroxyazetidin-1-yl)isoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cc2ccc(C=CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc2c(N2CC(O)C2)n1
• InChI: InChI=1S/C35H34Cl2N4O5/c36-26-15-38-16-27(37)29(26)30-25(31(46-40-30)21-3-4-21)19-45-35-10-7-34(8-11-35,9-12-35)6-5-20-1-2-22-14-28(33(43)44)39-32(24(22)13-20)41-17-23(42)18-41/h1-2,5-6,13-16,21,23,42H,3-4,7-12,17-19H2,(H,43,44)
• InChIKey: FABVVWZJGKTMKZ-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.59
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-1-(3-hydroxyazetidin-1-yl)isoquinoline-3-carboxylic acid?

The IUPAC name of 7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-1-(3-hydroxyazetidin-1-yl)isoquinoline-3-carboxylic acid (CID 155018107) is 7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-1-(3-hydroxyazetidin-1-yl)isoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-1-(3-hydroxyazetidin-1-yl)isoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-1-(3-hydroxyazetidin-1-yl)isoquinoline-3-carboxylic acid is O=C(O)c1cc2ccc(C=CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc2c(N2CC(O)C2)n1.

What is the InChIKey of 7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-1-(3-hydroxyazetidin-1-yl)isoquinoline-3-carboxylic acid?

The InChIKey is FABVVWZJGKTMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl2N4O5/c36-26-15-38-16-27(37)29(26)30-25(31(46-40-30)21-3-4-21)19-45-35-10-7-34(8-11-35,9-12-35)6-5-20-1-2-22-14-28(33(43)44)39-32(24(22)13-20)41-17-23(42)18-41/h1-2,5-6,13-16,21,23,42H,3-4,7-12,17-19H2,(H,43,44).

What are the key properties of 7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-1-(3-hydroxyazetidin-1-yl)isoquinoline-3-carboxylic acid?

7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-1-(3-hydroxyazetidin-1-yl)isoquinoline-3-carboxylic acid has a molecular weight of 661.59 g/mol, XLogP of 7.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]-1-(3-hydroxyazetidin-1-yl)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 155018107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).