(2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

C21H26N4O3 — CID 118075470

IUPAC(2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CC4)c3)c2OCC2CNC2)N1C(=O)O
InChIInChI=1S/C21H26N4O3/c1-13-2-5-18-19(25(13)21(26)27)7-6-17(20(18)28-12-14-8-22-9-14)15-10-23-24(11-15)16-3-4-16/h6-7,10-11,13-14,16,22H,2-5,8-9,12H2,1H3,(H,26,27)/t13-/m0/s1
InChIKeySZMHOJOJNOSQEO-ZDUSSCGKSA-N
MW382.46 g/mol
LogP3.30
Rot. Bonds5

About (2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118075470) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118075470
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CC4)c3)c2OCC2CNC2)N1C(=O)O
InChIInChI=1S/C21H26N4O3/c1-13-2-5-18-19(25(13)21(26)27)7-6-17(20(18)28-12-14-8-22-9-14)15-10-23-24(11-15)16-3-4-16/h6-7,10-11,13-14,16,22H,2-5,8-9,12H2,1H3,(H,26,27)/t13-/m0/s1
InChIKeySZMHOJOJNOSQEO-ZDUSSCGKSA-N
XLogP3.30
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(pyrrolidin-3-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123971816
(2S)-2-methyl-5-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076417
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
1-[(2S)-5-(cyclohexylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118076338
1-[2-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(pyrrolidin-3-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123491649
1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(2-pyrrolidin-3-ylethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123537334
6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075619
(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-pyrazin-2-yloxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306060
(2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075485
[6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 118076159
(2S)-5-(4-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076059
1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(2-methylpropoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123614252

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118075470) is (2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3cnn(C4CC4)c3)c2OCC2CNC2)N1C(=O)O.
What is the InChIKey of (2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is SZMHOJOJNOSQEO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-13-2-5-18-19(25(13)21(26)27)7-6-17(20(18)28-12-14-8-22-9-14)15-10-23-24(11-15)16-3-4-16/h6-7,10-11,13-14,16,22H,2-5,8-9,12H2,1H3,(H,26,27)/t13-/m0/s1.
What are the key properties of (2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118075470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).