dideuterio-[5-[(3,3-dimethyl-6-propan-2-yl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol

C27H37NO5S — CID 154608821

IUPACdideuterio-[5-[(3,3-dimethyl-6-propan-2-yl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
SMILES[2H]C([2H])(O)c1cc(S(=O)(=O)N2CC(C)(C)Cc3cc(C(C)C)ccc32)ccc1OCC1CCOCC1
InChIInChI=1S/C27H37NO5S/c1-19(2)21-5-7-25-22(13-21)15-27(3,4)18-28(25)34(30,31)24-6-8-26(23(14-24)16-29)33-17-20-9-11-32-12-10-20/h5-8,13-14,19-20,29H,9-12,15-18H2,1-4H3/i16D2
InChIKeyKYQIRHVSWVZKIO-BPPAMHLBSA-N
MW489.67 g/mol
LogP4.89
Rot. Bonds7

About dideuterio-[5-[(3,3-dimethyl-6-propan-2-yl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol

dideuterio-[5-[(3,3-dimethyl-6-propan-2-yl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol (PubChem CID 154608821) has the molecular formula C27H37NO5S and a molecular weight of 489.67 g/mol. Its IUPAC name is dideuterio-[5-[(3,3-dimethyl-6-propan-2-yl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol.

Molecular Properties

Compound Namedideuterio-[5-[(3,3-dimethyl-6-propan-2-yl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
PubChem CID154608821
Molecular FormulaC27H37NO5S
Molecular Weight489.67 g/mol
Exact Mass489.25
IUPAC Namedideuterio-[5-[(3,3-dimethyl-6-propan-2-yl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
SMILES[2H]C([2H])(O)c1cc(S(=O)(=O)N2CC(C)(C)Cc3cc(C(C)C)ccc32)ccc1OCC1CCOCC1
InChIInChI=1S/C27H37NO5S/c1-19(2)21-5-7-25-22(13-21)15-27(3,4)18-28(25)34(30,31)24-6-8-26(23(14-24)16-29)33-17-20-9-11-32-12-10-20/h5-8,13-14,19-20,29H,9-12,15-18H2,1-4H3/i16D2
InChIKeyKYQIRHVSWVZKIO-BPPAMHLBSA-N
XLogP4.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.67
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dideuterio-[5-[(3,3-dimethyl-6-propan-2-yl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol with MolForge

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Related Compounds

methyl 5-[(6-ethyl-3,3-dimethyl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518392
[5-[(2-methyl-6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518388
[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-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518572
[5-[[(2S)-2,7-dimethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 155032042
[5-[[(2S)-2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;[5-[(3,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;[5-[(6-ethyl-2,2-dimethyl-3,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;[5-[[(2S)-6-ethyl-7-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;[5-[[(2S)-7-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;[5-[[(2S)-2-ethyl-6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol;[5-[[(2S)-2-methyl-6-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 158866550
6-ethyl-1-[3-(hydroxymethyl)-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-4-ol
CID 138518096
methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 155021883
[5-[(2,6-diethyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518145
5-[[(2S)-6-ethyl-2-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 151133514
methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518307

Frequently Asked Questions

What is the IUPAC name of dideuterio-[5-[(3,3-dimethyl-6-propan-2-yl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The IUPAC name of dideuterio-[5-[(3,3-dimethyl-6-propan-2-yl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol (CID 154608821) is dideuterio-[5-[(3,3-dimethyl-6-propan-2-yl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol.
What is the SMILES notation for dideuterio-[5-[(3,3-dimethyl-6-propan-2-yl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The canonical SMILES for dideuterio-[5-[(3,3-dimethyl-6-propan-2-yl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol is [2H]C([2H])(O)c1cc(S(=O)(=O)N2CC(C)(C)Cc3cc(C(C)C)ccc32)ccc1OCC1CCOCC1.
What is the InChIKey of dideuterio-[5-[(3,3-dimethyl-6-propan-2-yl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
The InChIKey is KYQIRHVSWVZKIO-BPPAMHLBSA-N. The full InChI is InChI=1S/C27H37NO5S/c1-19(2)21-5-7-25-22(13-21)15-27(3,4)18-28(25)34(30,31)24-6-8-26(23(14-24)16-29)33-17-20-9-11-32-12-10-20/h5-8,13-14,19-20,29H,9-12,15-18H2,1-4H3/i16D2.
What are the key properties of dideuterio-[5-[(3,3-dimethyl-6-propan-2-yl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol?
dideuterio-[5-[(3,3-dimethyl-6-propan-2-yl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol has a molecular weight of 489.67 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dideuterio-[5-[(3,3-dimethyl-6-propan-2-yl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol is sourced from PubChem (CID 154608821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).