5-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile

C36H47F3N2O4Si — CID 77227750

About 5-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile

5-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 77227750) has the molecular formula C36H47F3N2O4Si and a molecular weight of 656.86 g/mol. Its IUPAC name is 5-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 5-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 77227750
• Molecular Formula: C36H47F3N2O4Si
• Molecular Weight: 656.86 g/mol
• Exact Mass: 656.33
• IUPAC Name: 5-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)Cc2nc(C3CCOCC3)c(C(O)c3ccc(C(F)(F)F)c(C#N)c3)c(C3=CCOCC3)c2C(O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C36H47F3N2O4Si/c1-34(2,3)46(6,7)45-28-20-35(4,5)19-27-30(28)29(22-10-14-43-15-11-22)31(32(41-27)23-12-16-44-17-13-23)33(42)24-8-9-26(36(37,38)39)25(18-24)21-40/h8-10,18,23,28,33,42H,11-17,19-20H2,1-7H3
• InChIKey: JXJCVACLKQTTOH-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 84.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.86
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 5-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile (CID 77227750) is 5-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 5-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 5-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile is CC1(C)Cc2nc(C3CCOCC3)c(C(O)c3ccc(C(F)(F)F)c(C#N)c3)c(C3=CCOCC3)c2C(O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of 5-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is JXJCVACLKQTTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3N2O4Si/c1-34(2,3)46(6,7)45-28-20-35(4,5)19-27-30(28)29(22-10-14-43-15-11-22)31(32(41-27)23-12-16-44-17-13-23)33(42)24-8-9-26(36(37,38)39)25(18-24)21-40/h8-10,18,23,28,33,42H,11-17,19-20H2,1-7H3.

What are the key properties of 5-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile?

5-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 656.86 g/mol, XLogP of 8.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 77227750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).