methyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate

C26H28N6O3 — CID 118076133

IUPACmethyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3ncccc3C#N)c2CC[C@@H]1C
InChIInChI=1S/C26H28N6O3/c1-17-5-6-22-23(32(17)26(33)34-2)8-7-21(24(22)35-25-18(14-27)4-3-11-29-25)19-15-30-31(16-19)20-9-12-28-13-10-20/h3-4,7-8,11,15-17,20,28H,5-6,9-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyGMWKSKZQMPKPPL-KRWDZBQOSA-N
MW472.55 g/mol
LogP4.44
Rot. Bonds4

About methyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118076133) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is methyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID118076133
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Namemethyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3ncccc3C#N)c2CC[C@@H]1C
InChIInChI=1S/C26H28N6O3/c1-17-5-6-22-23(32(17)26(33)34-2)8-7-21(24(22)35-25-18(14-27)4-3-11-29-25)19-15-30-31(16-19)20-9-12-28-13-10-20/h3-4,7-8,11,15-17,20,28H,5-6,9-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyGMWKSKZQMPKPPL-KRWDZBQOSA-N
XLogP4.44
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-(cyclopropanecarbonyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]pyridine-3-carbonitrile
CID 123522593
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 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075599
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
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
1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 158673823
(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)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)oxy-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118086531
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of 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) is methyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3ncccc3C#N)c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is GMWKSKZQMPKPPL-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-17-5-6-22-23(32(17)26(33)34-2)8-7-21(24(22)35-25-18(14-27)4-3-11-29-25)19-15-30-31(16-19)20-9-12-28-13-10-20/h3-4,7-8,11,15-17,20,28H,5-6,9-10,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[(3-cyano-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118076133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).