6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-1-(3-methoxypropoxy)isoquinoline-3-carboxylic acid

C36H35Cl2N3O6 — CID 138602415

About 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-1-(3-methoxypropoxy)isoquinoline-3-carboxylic acid

6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-1-(3-methoxypropoxy)isoquinoline-3-carboxylic acid (PubChem CID 138602415) has the molecular formula C36H35Cl2N3O6 and a molecular weight of 676.60 g/mol. Its IUPAC name is 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-1-(3-methoxypropoxy)isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-1-(3-methoxypropoxy)isoquinoline-3-carboxylic acid
• PubChem CID: 138602415
• Molecular Formula: C36H35Cl2N3O6
• Molecular Weight: 676.60 g/mol
• Exact Mass: 675.19
• IUPAC Name: 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-1-(3-methoxypropoxy)isoquinoline-3-carboxylic acid
• SMILES: COCCCOc1nc(C(=O)O)cc2cc(C#CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc12
• InChI: InChI=1S/C36H35Cl2N3O6/c1-44-15-2-16-45-33-25-6-3-22(17-24(25)18-29(40-33)34(42)43)7-8-35-9-12-36(13-10-35,14-11-35)46-21-26-31(41-47-32(26)23-4-5-23)30-27(37)19-39-20-28(30)38/h3,6,17-20,23H,2,4-5,9-16,21H2,1H3,(H,42,43)
• InChIKey: FISSJEHGGPTWRB-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 116.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.60
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-1-(3-methoxypropoxy)isoquinoline-3-carboxylic acid?

The IUPAC name of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-1-(3-methoxypropoxy)isoquinoline-3-carboxylic acid (CID 138602415) is 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-1-(3-methoxypropoxy)isoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-1-(3-methoxypropoxy)isoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-1-(3-methoxypropoxy)isoquinoline-3-carboxylic acid is COCCCOc1nc(C(=O)O)cc2cc(C#CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc12.

What is the InChIKey of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-1-(3-methoxypropoxy)isoquinoline-3-carboxylic acid?

The InChIKey is FISSJEHGGPTWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35Cl2N3O6/c1-44-15-2-16-45-33-25-6-3-22(17-24(25)18-29(40-33)34(42)43)7-8-35-9-12-36(13-10-35,14-11-35)46-21-26-31(41-47-32(26)23-4-5-23)30-27(37)19-39-20-28(30)38/h3,6,17-20,23H,2,4-5,9-16,21H2,1H3,(H,42,43).

What are the key properties of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-1-(3-methoxypropoxy)isoquinoline-3-carboxylic acid?

6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-1-(3-methoxypropoxy)isoquinoline-3-carboxylic acid has a molecular weight of 676.60 g/mol, XLogP of 8.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-1-(3-methoxypropoxy)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 138602415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).