(2S)-6-cyano-2-methyl-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid

C18H16N2O3 — CID 118075956

IUPAC(2S)-6-cyano-2-methyl-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(C#N)c2Oc2ccccc2)N1C(=O)O
InChIInChI=1S/C18H16N2O3/c1-12-7-9-15-16(20(12)18(21)22)10-8-13(11-19)17(15)23-14-5-3-2-4-6-14/h2-6,8,10,12H,7,9H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyWXRNJAMLROPTGD-LBPRGKRZSA-N
MW308.34 g/mol
LogP4.17
Rot. Bonds2

About (2S)-6-cyano-2-methyl-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-6-cyano-2-methyl-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118075956) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2S)-6-cyano-2-methyl-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-cyano-2-methyl-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118075956
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(2S)-6-cyano-2-methyl-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(C#N)c2Oc2ccccc2)N1C(=O)O
InChIInChI=1S/C18H16N2O3/c1-12-7-9-15-16(20(12)18(21)22)10-8-13(11-19)17(15)23-14-5-3-2-4-6-14/h2-6,8,10,12H,7,9H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyWXRNJAMLROPTGD-LBPRGKRZSA-N
XLogP4.17
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075485
[6-[(Z)-2-amino-1-hydrazinylethenyl]-2-methyl-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 144846261
cyclopropyl-[(2S)-2-methyl-5-phenoxy-6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 118075935
cyclopropyl-[(2S)-2-methyl-6-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenoxy-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 118075571
(2S)-6-bromo-1,2-dimethyl-5-phenoxy-3,4-dihydro-2H-quinoline
CID 118086217
6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075619
(2S)-5-(4-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076059
5-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 69466377
3-tert-butyl-4-[1-[1-(cyclopropanecarbonyl)-2-methyl-5-phenoxy-3,4-dihydro-2H-quinolin-6-yl]pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 118306132
5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118305997
(2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306157
(2S)-5-(4-fluorophenoxy)-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075625

Frequently Asked Questions

What is the IUPAC name of (2S)-6-cyano-2-methyl-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-6-cyano-2-methyl-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118075956) is (2S)-6-cyano-2-methyl-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-6-cyano-2-methyl-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-6-cyano-2-methyl-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(C#N)c2Oc2ccccc2)N1C(=O)O.
What is the InChIKey of (2S)-6-cyano-2-methyl-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is WXRNJAMLROPTGD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-7-9-15-16(20(12)18(21)22)10-8-13(11-19)17(15)23-14-5-3-2-4-6-14/h2-6,8,10,12H,7,9H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-6-cyano-2-methyl-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-6-cyano-2-methyl-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-cyano-2-methyl-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118075956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).