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

C36H35Cl2N3O5 — CID 155018101

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

1-cyclobutyloxy-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]isoquinoline-3-carboxylic acid (PubChem CID 155018101) has the molecular formula C36H35Cl2N3O5 and a molecular weight of 660.60 g/mol. Its IUPAC name is 1-cyclobutyloxy-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclobutyloxy-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]isoquinoline-3-carboxylic acid
• PubChem CID: 155018101
• Molecular Formula: C36H35Cl2N3O5
• Molecular Weight: 660.60 g/mol
• Exact Mass: 659.20
• IUPAC Name: 1-cyclobutyloxy-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]isoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cc2ccc(C=CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc2c(OC2CCC2)n1
• InChI: InChI=1S/C36H35Cl2N3O5/c37-27-18-39-19-28(38)30(27)31-26(32(46-41-31)22-6-7-22)20-44-36-13-10-35(11-14-36,12-15-36)9-8-21-4-5-23-17-29(34(42)43)40-33(25(23)16-21)45-24-2-1-3-24/h4-5,8-9,16-19,22,24H,1-3,6-7,10-15,20H2,(H,42,43)
• InChIKey: COKATMFAAIHOFX-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.60
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-cyclobutyloxy-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]isoquinoline-3-carboxylic acid (CID 155018101) is 1-cyclobutyloxy-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]isoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclobutyloxy-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]isoquinoline-3-carboxylic acid is O=C(O)c1cc2ccc(C=CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc2c(OC2CCC2)n1.

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

The InChIKey is COKATMFAAIHOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35Cl2N3O5/c37-27-18-39-19-28(38)30(27)31-26(32(46-41-31)22-6-7-22)20-44-36-13-10-35(11-14-36,12-15-36)9-8-21-4-5-23-17-29(34(42)43)40-33(25(23)16-21)45-24-2-1-3-24/h4-5,8-9,16-19,22,24H,1-3,6-7,10-15,20H2,(H,42,43).

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

1-cyclobutyloxy-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]isoquinoline-3-carboxylic acid has a molecular weight of 660.60 g/mol, XLogP of 9.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyloxy-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 155018101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).