methyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C27H31FN4O4 — CID 118075878

IUPACmethyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CCNCC4OC)c3)c(Oc3ccc(F)cc3)c2CCC1C
InChIInChI=1S/C27H31FN4O4/c1-17-4-9-22-23(32(17)27(33)35-3)11-10-21(26(22)36-20-7-5-19(28)6-8-20)18-14-30-31(16-18)24-12-13-29-15-25(24)34-2/h5-8,10-11,14,16-17,24-25,29H,4,9,12-13,15H2,1-3H3
InChIKeyHUBOGKWCWRLYSY-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.94
Rot. Bonds5

About methyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

methyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118075878) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is methyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID118075878
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Namemethyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CCNCC4OC)c3)c(Oc3ccc(F)cc3)c2CCC1C
InChIInChI=1S/C27H31FN4O4/c1-17-4-9-22-23(32(17)27(33)35-3)11-10-21(26(22)36-20-7-5-19(28)6-8-20)18-14-30-31(16-18)24-12-13-29-15-25(24)34-2/h5-8,10-11,14,16-17,24-25,29H,4,9,12-13,15H2,1-3H3
InChIKeyHUBOGKWCWRLYSY-UHFFFAOYSA-N
XLogP4.94
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[(2S,3S)-2-methylazetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 174988201
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
(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
methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075387
(2S)-5-(4-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076059
6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075619
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)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138607820
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
5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076348

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 118075878) is methyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn(C4CCNCC4OC)c3)c(Oc3ccc(F)cc3)c2CCC1C.
What is the InChIKey of methyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is HUBOGKWCWRLYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-17-4-9-22-23(32(17)27(33)35-3)11-10-21(26(22)36-20-7-5-19(28)6-8-20)18-14-30-31(16-18)24-12-13-29-15-25(24)34-2/h5-8,10-11,14,16-17,24-25,29H,4,9,12-13,15H2,1-3H3.
What are the key properties of methyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118075878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).