6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol

C25H33NO6S — CID 138518096

IUPAC6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol
SMILESCCc1ccc2c(c1)C(O)CC(C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIInChI=1S/C25H33NO6S/c1-3-18-4-6-23-22(13-18)24(28)12-17(2)26(23)33(29,30)21-5-7-25(20(14-21)15-27)32-16-19-8-10-31-11-9-19/h4-7,13-14,17,19,24,27-28H,3,8-12,15-16H2,1-2H3
InChIKeyLSCPMFMSRSGZEG-UHFFFAOYSA-N
MW475.61 g/mol
LogP3.57
Rot. Bonds7

About 6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol

6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol (PubChem CID 138518096) has the molecular formula C25H33NO6S and a molecular weight of 475.61 g/mol. Its IUPAC name is 6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol.

Molecular Properties

Compound Name6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol
PubChem CID138518096
Molecular FormulaC25H33NO6S
Molecular Weight475.61 g/mol
Exact Mass475.20
IUPAC Name6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol
SMILESCCc1ccc2c(c1)C(O)CC(C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIInChI=1S/C25H33NO6S/c1-3-18-4-6-23-22(13-18)24(28)12-17(2)26(23)33(29,30)21-5-7-25(20(14-21)15-27)32-16-19-8-10-31-11-9-19/h4-7,13-14,17,19,24,27-28H,3,8-12,15-16H2,1-2H3
InChIKeyLSCPMFMSRSGZEG-UHFFFAOYSA-N
XLogP3.57
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol with MolForge

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Related Compounds

[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518572
[5-[(6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518109
[5-[(6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518379
[5-[(2-methyl-6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518388
[5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155032042
methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518307
[5-[(2,6-diethyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518145
[5-[(5-ethyl-2-methyl-2,3-dihydroindol-1-yl)sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155031905
[5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(1,1-dioxothiolan-3-yl)methoxy]phenyl]methanol
CID 146650248
1-[5-[[(2S)-6-ethenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;1-[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone;[5-[[(2S)-6-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;molecular hydrogen;oxolane
CID 161422230
CID 158563769
CID 158563769
[5-[[6-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfanyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155032023

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol?
The IUPAC name of 6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol (CID 138518096) is 6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol.
What is the SMILES notation for 6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol?
The canonical SMILES for 6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol is CCc1ccc2c(c1)C(O)CC(C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1.
What is the InChIKey of 6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol?
The InChIKey is LSCPMFMSRSGZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO6S/c1-3-18-4-6-23-22(13-18)24(28)12-17(2)26(23)33(29,30)21-5-7-25(20(14-21)15-27)32-16-19-8-10-31-11-9-19/h4-7,13-14,17,19,24,27-28H,3,8-12,15-16H2,1-2H3.
What are the key properties of 6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol?
6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol has a molecular weight of 475.61 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol is sourced from PubChem (CID 138518096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).