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

C35H33Cl2N3O5 — CID 138602288

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]-4-propan-2-yloxyquinoline-2-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]-4-propan-2-yloxyquinoline-2-carboxylic acid (PubChem CID 138602288) has the molecular formula C35H33Cl2N3O5 and a molecular weight of 646.57 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]-4-propan-2-yloxyquinoline-2-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]-4-propan-2-yloxyquinoline-2-carboxylic acid
• PubChem CID: 138602288
• Molecular Formula: C35H33Cl2N3O5
• Molecular Weight: 646.57 g/mol
• Exact Mass: 645.18
• 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]-4-propan-2-yloxyquinoline-2-carboxylic acid
• SMILES: CC(C)Oc1cc(C(=O)O)nc2ccc(C#CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc12
• InChI: InChI=1S/C35H33Cl2N3O5/c1-20(2)44-29-16-28(33(41)42)39-27-6-3-21(15-23(27)29)7-8-34-9-12-35(13-10-34,14-11-34)43-19-24-31(40-45-32(24)22-4-5-22)30-25(36)17-38-18-26(30)37/h3,6,15-18,20,22H,4-5,9-14,19H2,1-2H3,(H,41,42)
• InChIKey: BFOLGAJGUQFTOJ-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.57
LogP ≤ 5	8.62
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 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-propan-2-yloxyquinoline-2-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]-4-propan-2-yloxyquinoline-2-carboxylic acid (CID 138602288) 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]-4-propan-2-yloxyquinoline-2-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]-4-propan-2-yloxyquinoline-2-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]-4-propan-2-yloxyquinoline-2-carboxylic acid is CC(C)Oc1cc(C(=O)O)nc2ccc(C#CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc12.

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]-4-propan-2-yloxyquinoline-2-carboxylic acid?

The InChIKey is BFOLGAJGUQFTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2N3O5/c1-20(2)44-29-16-28(33(41)42)39-27-6-3-21(15-23(27)29)7-8-34-9-12-35(13-10-34,14-11-34)43-19-24-31(40-45-32(24)22-4-5-22)30-25(36)17-38-18-26(30)37/h3,6,15-18,20,22H,4-5,9-14,19H2,1-2H3,(H,41,42).

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]-4-propan-2-yloxyquinoline-2-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]-4-propan-2-yloxyquinoline-2-carboxylic acid has a molecular weight of 646.57 g/mol, XLogP of 8.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-propan-2-yloxyquinoline-2-carboxylic acid is sourced from PubChem (CID 138602288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).