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

C27H26Cl2N4O3 — CID 160699284

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

(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(3H-pyrazolo[3,4-b]pyridin-5-yl)bicyclo[3.2.1]octan-8-ol (PubChem CID 160699284) has the molecular formula C27H26Cl2N4O3 and a molecular weight of 525.44 g/mol. Its IUPAC name is (1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(3H-pyrazolo[3,4-b]pyridin-5-yl)bicyclo[3.2.1]octan-8-ol.

Molecular Properties

• Compound Name: (1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(3H-pyrazolo[3,4-b]pyridin-5-yl)bicyclo[3.2.1]octan-8-ol
• PubChem CID: 160699284
• Molecular Formula: C27H26Cl2N4O3
• Molecular Weight: 525.44 g/mol
• Exact Mass: 524.14
• IUPAC Name: (1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(3H-pyrazolo[3,4-b]pyridin-5-yl)bicyclo[3.2.1]octan-8-ol
• SMILES: OC1(c2cnc3c(c2)CN=N3)[C@@H]2CC[C@H]1CC(OCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2
• InChI: InChI=1S/C27H26Cl2N4O3/c28-21-2-1-3-22(29)23(21)24-20(25(36-33-24)14-4-5-14)13-35-19-9-16-6-7-17(10-19)27(16,34)18-8-15-11-31-32-26(15)30-12-18/h1-3,8,12,14,16-17,19,34H,4-7,9-11,13H2/t16-,17+,19?,27?
• InChIKey: QCBCMNAASCFKGG-FOJXUWDXSA-N
• XLogP: 7.11
• TPSA: 93.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(3H-pyrazolo[3,4-b]pyridin-5-yl)bicyclo[3.2.1]octan-8-ol (CID 160699284) is (1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(3H-pyrazolo[3,4-b]pyridin-5-yl)bicyclo[3.2.1]octan-8-ol.

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

The canonical SMILES for (1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(3H-pyrazolo[3,4-b]pyridin-5-yl)bicyclo[3.2.1]octan-8-ol is OC1(c2cnc3c(c2)CN=N3)[C@@H]2CC[C@H]1CC(OCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2.

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

The InChIKey is QCBCMNAASCFKGG-FOJXUWDXSA-N. The full InChI is InChI=1S/C27H26Cl2N4O3/c28-21-2-1-3-22(29)23(21)24-20(25(36-33-24)14-4-5-14)13-35-19-9-16-6-7-17(10-19)27(16,34)18-8-15-11-31-32-26(15)30-12-18/h1-3,8,12,14,16-17,19,34H,4-7,9-11,13H2/t16-,17+,19?,27?.

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

(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(3H-pyrazolo[3,4-b]pyridin-5-yl)bicyclo[3.2.1]octan-8-ol has a molecular weight of 525.44 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-(3H-pyrazolo[3,4-b]pyridin-5-yl)bicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 160699284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).