1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C23H31N3O3 — CID 123720509

IUPAC1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(CCO)c3)c(OCC3CCCC3)c2CCC1C
InChIInChI=1S/C23H31N3O3/c1-16-7-8-21-22(26(16)17(2)28)10-9-20(19-13-24-25(14-19)11-12-27)23(21)29-15-18-5-3-4-6-18/h9-10,13-14,16,18,27H,3-8,11-12,15H2,1-2H3
InChIKeyXPMASESZANMWJI-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.80
Rot. Bonds6

About 1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 123720509) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID123720509
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(CCO)c3)c(OCC3CCCC3)c2CCC1C
InChIInChI=1S/C23H31N3O3/c1-16-7-8-21-22(26(16)17(2)28)10-9-20(19-13-24-25(14-19)11-12-27)23(21)29-15-18-5-3-4-6-18/h9-10,13-14,16,18,27H,3-8,11-12,15H2,1-2H3
InChIKeyXPMASESZANMWJI-UHFFFAOYSA-N
XLogP3.80
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-5-[[(2S)-1-acetyl-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxymethyl]pyrrolidin-2-one
CID 118086229
1-[(2S)-5-(cyclohexylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118076338
1-[5-(5-cyclopropylpyrimidin-2-yl)oxy-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123709016
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
(2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306135
1-[(2S)-5-methoxy-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144846260
methyl 2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 123844729
(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)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(5-methylpyrimidin-2-yl)oxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086383
1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(pyrrolidin-3-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123971816

Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 123720509) is 1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cnn(CCO)c3)c(OCC3CCCC3)c2CCC1C.
What is the InChIKey of 1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is XPMASESZANMWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-16-7-8-21-22(26(16)17(2)28)10-9-20(19-13-24-25(14-19)11-12-27)23(21)29-15-18-5-3-4-6-18/h9-10,13-14,16,18,27H,3-8,11-12,15H2,1-2H3.
What are the key properties of 1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 397.52 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclopentylmethoxy)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 123720509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).