methyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate

C27H28FN5O3 — CID 118075599

IUPACmethyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3cccc(F)c3C#N)c2CCC1C
InChIInChI=1S/C27H28FN5O3/c1-17-6-7-21-24(33(17)27(34)35-2)9-8-20(18-15-31-32(16-18)19-10-12-30-13-11-19)26(21)36-25-5-3-4-23(28)22(25)14-29/h3-5,8-9,15-17,19,30H,6-7,10-13H2,1-2H3
InChIKeyHKPICVGIBXKXNH-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.19
Rot. Bonds4

About methyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate

methyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118075599) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is methyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID118075599
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Namemethyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3cccc(F)c3C#N)c2CCC1C
InChIInChI=1S/C27H28FN5O3/c1-17-6-7-21-24(33(17)27(34)35-2)9-8-20(18-15-31-32(16-18)19-10-12-30-13-11-19)26(21)36-25-5-3-4-23(28)22(25)14-29/h3-5,8-9,15-17,19,30H,6-7,10-13H2,1-2H3
InChIKeyHKPICVGIBXKXNH-UHFFFAOYSA-N
XLogP5.19
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076488
methyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076133
methyl (2S)-5-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 123142311
methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;2,2,2-trifluoroacetic acid
CID 172780736
(2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306186
methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075667
methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075666
methyl (2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2,4-difluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076238
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
(2S)-5-(4-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076059
methyl (2S)-2-methyl-5-(oxetan-2-ylmethoxy)-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 151118537
[(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 118075511

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 118075599) is methyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3cccc(F)c3C#N)c2CCC1C.
What is the InChIKey of methyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is HKPICVGIBXKXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-17-6-7-21-24(33(17)27(34)35-2)9-8-20(18-15-31-32(16-18)19-10-12-30-13-11-19)26(21)36-25-5-3-4-23(28)22(25)14-29/h3-5,8-9,15-17,19,30H,6-7,10-13H2,1-2H3.
What are the key properties of methyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118075599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).