(8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol;methylsulfanylethane;propane

C32H46F3NO2S — CID 143858540

IUPAC(8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol;methylsulfanylethane;propane
SMILESCC1OC(c2ccc(C(F)(F)F)cc2)c2c1nc1c(c2C2CCCC2)[C@@H](O)CC(C)(C)C1.CCC.CCSC
InChIInChI=1S/C26H30F3NO2.C3H8S.C3H8/c1-14-23-22(24(32-14)16-8-10-17(11-9-16)26(27,28)29)20(15-6-4-5-7-15)21-18(30-23)12-25(2,3)13-19(21)31;1-3-4-2;1-3-2/h8-11,14-15,19,24,31H,4-7,12-13H2,1-3H3;3H2,1-2H3;3H2,1-2H3/t14?,19-,24?;;/m0../s1
InChIKeyJNILAUUIUKFVQC-LRJUTHIVSA-N
MW565.79 g/mol
LogP9.73
Rot. Bonds3

About (8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol;methylsulfanylethane;propane

(8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol;methylsulfanylethane;propane (PubChem CID 143858540) has the molecular formula C32H46F3NO2S and a molecular weight of 565.79 g/mol. Its IUPAC name is (8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol;methylsulfanylethane;propane.

Molecular Properties

Compound Name(8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol;methylsulfanylethane;propane
PubChem CID143858540
Molecular FormulaC32H46F3NO2S
Molecular Weight565.79 g/mol
Exact Mass565.32
IUPAC Name(8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol;methylsulfanylethane;propane
SMILESCC1OC(c2ccc(C(F)(F)F)cc2)c2c1nc1c(c2C2CCCC2)[C@@H](O)CC(C)(C)C1.CCC.CCSC
InChIInChI=1S/C26H30F3NO2.C3H8S.C3H8/c1-14-23-22(24(32-14)16-8-10-17(11-9-16)26(27,28)29)20(15-6-4-5-7-15)21-18(30-23)12-25(2,3)13-19(21)31;1-3-4-2;1-3-2/h8-11,14-15,19,24,31H,4-7,12-13H2,1-3H3;3H2,1-2H3;3H2,1-2H3/t14?,19-,24?;;/m0../s1
InChIKeyJNILAUUIUKFVQC-LRJUTHIVSA-N
XLogP9.73
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.79
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol;methylsulfanylethane;propane with MolForge

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Related Compounds

9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol
CID 74949143
[(5S)-4-cyclohexyl-2-cyclopentyl-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46880281
4-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-5-ol
CID 72571160
(5S)-2-cyclopentyl-4-(4-fluorophenyl)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
CID 163490270
2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-quinolin-5-ol
CID 15391919
(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-[4-(1,1-difluoroethyl)phenyl]-fluoromethyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
CID 122498147
4-cyclopentyl-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-2-prop-1-en-2-yl-6,8-dihydro-5H-quinolin-5-ol;2-methylbutane
CID 143858516
(3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
CID 71275261
(5S)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-5-ol
CID 162560749
7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 162589458
(5S)-4-cyclohexyl-2-cyclopentyl-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 59988646
(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 46880406

Frequently Asked Questions

What is the IUPAC name of (8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol;methylsulfanylethane;propane?
The IUPAC name of (8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol;methylsulfanylethane;propane (CID 143858540) is (8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol;methylsulfanylethane;propane.
What is the SMILES notation for (8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol;methylsulfanylethane;propane?
The canonical SMILES for (8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol;methylsulfanylethane;propane is CC1OC(c2ccc(C(F)(F)F)cc2)c2c1nc1c(c2C2CCCC2)[C@@H](O)CC(C)(C)C1.CCC.CCSC.
What is the InChIKey of (8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol;methylsulfanylethane;propane?
The InChIKey is JNILAUUIUKFVQC-LRJUTHIVSA-N. The full InChI is InChI=1S/C26H30F3NO2.C3H8S.C3H8/c1-14-23-22(24(32-14)16-8-10-17(11-9-16)26(27,28)29)20(15-6-4-5-7-15)21-18(30-23)12-25(2,3)13-19(21)31;1-3-4-2;1-3-2/h8-11,14-15,19,24,31H,4-7,12-13H2,1-3H3;3H2,1-2H3;3H2,1-2H3/t14?,19-,24?;;/m0../s1.
What are the key properties of (8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol;methylsulfanylethane;propane?
(8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol;methylsulfanylethane;propane has a molecular weight of 565.79 g/mol, XLogP of 9.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-ol;methylsulfanylethane;propane is sourced from PubChem (CID 143858540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).