3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol

C₂₆H₂₅Cl₂N₅O₃ — CID 142738977

About 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol

3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol (PubChem CID 142738977) has the molecular formula C₂₆H₂₅Cl₂N₅O₃ and a molecular weight of 526.42 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol.

Molecular Properties

• Compound Name: 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol
• PubChem CID: 142738977
• Molecular Formula: C₂₆H₂₅Cl₂N₅O₃
• Molecular Weight: 526.42 g/mol
• Exact Mass: 525.13
• IUPAC Name: 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol
• SMILES: OC1(c2cnc3n[nH]nc3c2)C2CCC1CC(OCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2
• InChI: InChI=1S/C26H25Cl2N5O3/c27-19-2-1-3-20(28)22(19)23-18(24(36-32-23)13-4-5-13)12-35-17-8-14-6-7-15(9-17)26(14,34)16-10-21-25(29-11-16)31-33-30-21/h1-3,10-11,13-15,17,34H,4-9,12H2,(H,29,30,31,33)
• InChIKey: FWJAGGNHENFZJB-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 109.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol?

The IUPAC name of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol (CID 142738977) is 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol.

What is the SMILES notation for 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol?

The canonical SMILES for 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol is OC1(c2cnc3n[nH]nc3c2)C2CCC1CC(OCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2.

What is the InChIKey of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol?

The InChIKey is FWJAGGNHENFZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O3/c27-19-2-1-3-20(28)22(19)23-18(24(36-32-23)13-4-5-13)12-35-17-8-14-6-7-15(9-17)26(14,34)16-10-21-25(29-11-16)31-33-30-21/h1-3,10-11,13-15,17,34H,4-9,12H2,(H,29,30,31,33).

What are the key properties of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol?

3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol has a molecular weight of 526.42 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(2H-triazolo[4,5-b]pyridin-6-yl)bicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 142738977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142738977 — identifiers, structure, computed properties (public domain)

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