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

C32H39Cl2N5O4Si — CID 140726476

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

(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-[3-(2-trimethylsilylethoxymethyl)triazolo[4,5-b]pyridin-6-yl]bicyclo[3.2.1]octan-8-ol (PubChem CID 140726476) has the molecular formula C32H39Cl2N5O4Si and a molecular weight of 656.69 g/mol. Its IUPAC name is (1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-[3-(2-trimethylsilylethoxymethyl)triazolo[4,5-b]pyridin-6-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-[3-(2-trimethylsilylethoxymethyl)triazolo[4,5-b]pyridin-6-yl]bicyclo[3.2.1]octan-8-ol
• PubChem CID: 140726476
• Molecular Formula: C32H39Cl2N5O4Si
• Molecular Weight: 656.69 g/mol
• Exact Mass: 655.21
• IUPAC Name: (1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-[3-(2-trimethylsilylethoxymethyl)triazolo[4,5-b]pyridin-6-yl]bicyclo[3.2.1]octan-8-ol
• SMILES: C[Si](C)(C)CCOCn1nnc2cc(C3(O)[C@@H]4CC[C@H]3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cnc21
• InChI: InChI=1S/C32H39Cl2N5O4Si/c1-44(2,3)12-11-41-18-39-31-27(36-38-39)15-22(16-35-31)32(40)20-9-10-21(32)14-23(13-20)42-17-24-29(37-43-30(24)19-7-8-19)28-25(33)5-4-6-26(28)34/h4-6,15-16,19-21,23,40H,7-14,17-18H2,1-3H3/t20-,21+,23?,32?
• InChIKey: FBLMRQHUMCYDFZ-VKTSQTDQSA-N
• XLogP: 7.57
• TPSA: 108.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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-[3-(2-trimethylsilylethoxymethyl)triazolo[4,5-b]pyridin-6-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-[3-(2-trimethylsilylethoxymethyl)triazolo[4,5-b]pyridin-6-yl]bicyclo[3.2.1]octan-8-ol (CID 140726476) is (1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-[3-(2-trimethylsilylethoxymethyl)triazolo[4,5-b]pyridin-6-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-[3-(2-trimethylsilylethoxymethyl)triazolo[4,5-b]pyridin-6-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-[3-(2-trimethylsilylethoxymethyl)triazolo[4,5-b]pyridin-6-yl]bicyclo[3.2.1]octan-8-ol is C[Si](C)(C)CCOCn1nnc2cc(C3(O)[C@@H]4CC[C@H]3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cnc21.

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

The InChIKey is FBLMRQHUMCYDFZ-VKTSQTDQSA-N. The full InChI is InChI=1S/C32H39Cl2N5O4Si/c1-44(2,3)12-11-41-18-39-31-27(36-38-39)15-22(16-35-31)32(40)20-9-10-21(32)14-23(13-20)42-17-24-29(37-43-30(24)19-7-8-19)28-25(33)5-4-6-26(28)34/h4-6,15-16,19-21,23,40H,7-14,17-18H2,1-3H3/t20-,21+,23?,32?.

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

(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-[3-(2-trimethylsilylethoxymethyl)triazolo[4,5-b]pyridin-6-yl]bicyclo[3.2.1]octan-8-ol has a molecular weight of 656.69 g/mol, XLogP of 7.57, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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-[3-(2-trimethylsilylethoxymethyl)triazolo[4,5-b]pyridin-6-yl]bicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 140726476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).