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

C35H32Cl2N4O4 — CID 138602237

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

1-(azetidin-1-yl)-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinoline-3-carboxylic acid (PubChem CID 138602237) has the molecular formula C35H32Cl2N4O4 and a molecular weight of 643.57 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(azetidin-1-yl)-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinoline-3-carboxylic acid
• PubChem CID: 138602237
• Molecular Formula: C35H32Cl2N4O4
• Molecular Weight: 643.57 g/mol
• Exact Mass: 642.18
• IUPAC Name: 1-(azetidin-1-yl)-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cc2ccc(C#CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc2c(N2CCC2)n1
• InChI: InChI=1S/C35H32Cl2N4O4/c36-26-18-38-19-27(37)29(26)30-25(31(45-40-30)22-4-5-22)20-44-35-11-8-34(9-12-35,10-13-35)7-6-21-2-3-23-17-28(33(42)43)39-32(24(23)16-21)41-14-1-15-41/h2-3,16-19,22H,1,4-5,8-15,20H2,(H,42,43)
• InChIKey: YNUYDKHIIIRLKZ-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 101.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.57
LogP ≤ 5	8.04
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-(azetidin-1-yl)-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinoline-3-carboxylic acid?

The IUPAC name of 1-(azetidin-1-yl)-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinoline-3-carboxylic acid (CID 138602237) is 1-(azetidin-1-yl)-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-(azetidin-1-yl)-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinoline-3-carboxylic acid is O=C(O)c1cc2ccc(C#CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc2c(N2CCC2)n1.

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

The InChIKey is YNUYDKHIIIRLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N4O4/c36-26-18-38-19-27(37)29(26)30-25(31(45-40-30)22-4-5-22)20-44-35-11-8-34(9-12-35,10-13-35)7-6-21-2-3-23-17-28(33(42)43)39-32(24(23)16-21)41-14-1-15-41/h2-3,16-19,22H,1,4-5,8-15,20H2,(H,42,43).

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

1-(azetidin-1-yl)-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinoline-3-carboxylic acid has a molecular weight of 643.57 g/mol, XLogP of 8.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azetidin-1-yl)-7-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 138602237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).