methyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate

C24H33N3O6S — CID 123844729

IUPACmethyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(CCS(C)(=O)=O)c3)c(OCC3CCOCC3)c2CCC1C
InChIInChI=1S/C24H33N3O6S/c1-17-4-5-21-22(27(17)24(28)31-2)7-6-20(23(21)33-16-18-8-11-32-12-9-18)19-14-25-26(15-19)10-13-34(3,29)30/h6-7,14-15,17-18H,4-5,8-13,16H2,1-3H3
InChIKeyXLVRGOGBMXFGBO-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.31
Rot. Bonds7

About methyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate

methyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 123844729) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is methyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID123844729
Molecular FormulaC24H33N3O6S
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC Namemethyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(CCS(C)(=O)=O)c3)c(OCC3CCOCC3)c2CCC1C
InChIInChI=1S/C24H33N3O6S/c1-17-4-5-21-22(27(17)24(28)31-2)7-6-20(23(21)33-16-18-8-11-32-12-9-18)19-14-25-26(15-19)10-13-34(3,29)30/h6-7,14-15,17-18H,4-5,8-13,16H2,1-3H3
InChIKeyXLVRGOGBMXFGBO-UHFFFAOYSA-N
XLogP3.31
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306038
methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086468
1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144846260
methyl (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086429
methyl 6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(pyrrolidin-3-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 123428424
methyl (2S)-5-(cyclopentylmethoxy)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086371
methyl (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086454
1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123720509
methyl (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086547
methyl (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(5-methylpyrimidin-2-yl)oxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086383
methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086533
methyl (2S)-2-methyl-5-(oxetan-2-ylmethoxy)-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 151118537

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 123844729) is methyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn(CCS(C)(=O)=O)c3)c(OCC3CCOCC3)c2CCC1C.
What is the InChIKey of methyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is XLVRGOGBMXFGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-17-4-5-21-22(27(17)24(28)31-2)7-6-20(23(21)33-16-18-8-11-32-12-9-18)19-14-25-26(15-19)10-13-34(3,29)30/h6-7,14-15,17-18H,4-5,8-13,16H2,1-3H3.
What are the key properties of methyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 123844729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).