[(5S)-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-5-(2,3,3-trimethylbutan-2-yloxy)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol

C33H46F5NO2S — CID 140576175

IUPAC[(5S)-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-5-(2,3,3-trimethylbutan-2-yloxy)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol
SMILESCC(C)c1nc2c(c(C3=CCCC3)c1C(O)c1ccc(S(F)(F)(F)(F)F)cc1)[C@@H](OC(C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C33H46F5NO2S/c1-20(2)29-28(30(40)22-14-16-23(17-15-22)42(34,35,36,37)38)26(21-12-10-11-13-21)27-24(39-29)18-32(6,7)19-25(27)41-33(8,9)31(3,4)5/h12,14-17,20,25,30,40H,10-11,13,18-19H2,1-9H3/t25-,30?/m0/s1
InChIKeyQQCZIHOSXHVRBW-SUHMBNCMSA-N
MW615.79 g/mol
LogP11.37
Rot. Bonds7

About [(5S)-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-5-(2,3,3-trimethylbutan-2-yloxy)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol

[(5S)-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-5-(2,3,3-trimethylbutan-2-yloxy)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol (PubChem CID 140576175) has the molecular formula C33H46F5NO2S and a molecular weight of 615.79 g/mol. Its IUPAC name is [(5S)-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-5-(2,3,3-trimethylbutan-2-yloxy)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol.

Molecular Properties

Compound Name[(5S)-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-5-(2,3,3-trimethylbutan-2-yloxy)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol
PubChem CID140576175
Molecular FormulaC33H46F5NO2S
Molecular Weight615.79 g/mol
Exact Mass615.32
IUPAC Name[(5S)-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-5-(2,3,3-trimethylbutan-2-yloxy)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol
SMILESCC(C)c1nc2c(c(C3=CCCC3)c1C(O)c1ccc(S(F)(F)(F)(F)F)cc1)[C@@H](OC(C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C33H46F5NO2S/c1-20(2)29-28(30(40)22-14-16-23(17-15-22)42(34,35,36,37)38)26(21-12-10-11-13-21)27-24(39-29)18-32(6,7)19-25(27)41-33(8,9)31(3,4)5/h12,14-17,20,25,30,40H,10-11,13,18-19H2,1-9H3/t25-,30?/m0/s1
InChIKeyQQCZIHOSXHVRBW-SUHMBNCMSA-N
XLogP11.37
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 511.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(5S)-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-5-(2,3,3-trimethylbutan-2-yloxy)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S)-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-5-(2,3,3-trimethylbutan-2-yloxy)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol?
The IUPAC name of [(5S)-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-5-(2,3,3-trimethylbutan-2-yloxy)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol (CID 140576175) is [(5S)-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-5-(2,3,3-trimethylbutan-2-yloxy)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol.
What is the SMILES notation for [(5S)-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-5-(2,3,3-trimethylbutan-2-yloxy)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol?
The canonical SMILES for [(5S)-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-5-(2,3,3-trimethylbutan-2-yloxy)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol is CC(C)c1nc2c(c(C3=CCCC3)c1C(O)c1ccc(S(F)(F)(F)(F)F)cc1)[C@@H](OC(C)(C)C(C)(C)C)CC(C)(C)C2.
What is the InChIKey of [(5S)-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-5-(2,3,3-trimethylbutan-2-yloxy)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol?
The InChIKey is QQCZIHOSXHVRBW-SUHMBNCMSA-N. The full InChI is InChI=1S/C33H46F5NO2S/c1-20(2)29-28(30(40)22-14-16-23(17-15-22)42(34,35,36,37)38)26(21-12-10-11-13-21)27-24(39-29)18-32(6,7)19-25(27)41-33(8,9)31(3,4)5/h12,14-17,20,25,30,40H,10-11,13,18-19H2,1-9H3/t25-,30?/m0/s1.
What are the key properties of [(5S)-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-5-(2,3,3-trimethylbutan-2-yloxy)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol?
[(5S)-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-5-(2,3,3-trimethylbutan-2-yloxy)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol has a molecular weight of 615.79 g/mol, XLogP of 11.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-4-(cyclopenten-1-yl)-7,7-dimethyl-2-propan-2-yl-5-(2,3,3-trimethylbutan-2-yloxy)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol is sourced from PubChem (CID 140576175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).