5-[9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile

C36H47F3N2O4Si — CID 77227784

IUPAC5-[9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)Cc2nc(C3CCOCC3)c3c(c2C(O[Si](C)(C)C(C)(C)C)C1)C1(CCOCC1)OC3c1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C36H47F3N2O4Si/c1-33(2,3)46(6,7)45-27-20-34(4,5)19-26-28(27)30-29(31(41-26)22-10-14-42-15-11-22)32(44-35(30)12-16-43-17-13-35)23-8-9-25(36(37,38)39)24(18-23)21-40/h8-9,18,22,27,32H,10-17,19-20H2,1-7H3
InChIKeyOUGLAXZQAUNJRV-UHFFFAOYSA-N
MW656.86 g/mol
LogP9.03
Rot. Bonds4

About 5-[9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile

5-[9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 77227784) has the molecular formula C36H47F3N2O4Si and a molecular weight of 656.86 g/mol. Its IUPAC name is 5-[9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID77227784
Molecular FormulaC36H47F3N2O4Si
Molecular Weight656.86 g/mol
Exact Mass656.33
IUPAC Name5-[9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)Cc2nc(C3CCOCC3)c3c(c2C(O[Si](C)(C)C(C)(C)C)C1)C1(CCOCC1)OC3c1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C36H47F3N2O4Si/c1-33(2,3)46(6,7)45-27-20-34(4,5)19-26-28(27)30-29(31(41-26)22-10-14-42-15-11-22)32(44-35(30)12-16-43-17-13-35)23-8-9-25(36(37,38)39)24(18-23)21-40/h8-9,18,22,27,32H,10-17,19-20H2,1-7H3
InChIKeyOUGLAXZQAUNJRV-UHFFFAOYSA-N
XLogP9.03
TPSA73.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.86
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 53468799
CID 53467749
CID 53467749
CID 53468189
CID 53468189
(3S,9R)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 118724180
4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]benzonitrile
CID 53468402
CID 71258700
CID 71258700
CID 71258702
CID 71258702
CID 71607825
CID 71607825
7,7-Dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 71258830
(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol;hydrochloride
CID 71258499
tert-butyl-[[(1R,2R,9S,11S)-6-fluoro-14,14-dimethyl-5-naphthalen-2-yl-10-oxa-4-azapentacyclo[7.6.1.01,11.02,11.03,8]hexadeca-3,5,7-trien-13-yl]oxy]-dimethylsilane
CID 135044742
tert-butyl-[2-cyclopentyl-4-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-yl]oxy-dimethylsilane
CID 20586664

Frequently Asked Questions

What is the IUPAC name of 5-[9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile (CID 77227784) is 5-[9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)Cc2nc(C3CCOCC3)c3c(c2C(O[Si](C)(C)C(C)(C)C)C1)C1(CCOCC1)OC3c1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-[9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OUGLAXZQAUNJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3N2O4Si/c1-33(2,3)46(6,7)45-27-20-34(4,5)19-26-28(27)30-29(31(41-26)22-10-14-42-15-11-22)32(44-35(30)12-16-43-17-13-35)23-8-9-25(36(37,38)39)24(18-23)21-40/h8-9,18,22,27,32H,10-17,19-20H2,1-7H3.
What are the key properties of 5-[9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile?
5-[9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 656.86 g/mol, XLogP of 9.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 77227784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).