methyl (2S)-5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C23H28N4O4 — CID 118076290

IUPACmethyl (2S)-5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(OCC(=O)N3CCC3)c2CC[C@@H]1C
InChIInChI=1S/C23H28N4O4/c1-15-4-7-19-20(27(15)23(29)30-2)9-8-18(16-12-24-26(13-16)17-5-6-17)22(19)31-14-21(28)25-10-3-11-25/h8-9,12-13,15,17H,3-7,10-11,14H2,1-2H3/t15-/m0/s1
InChIKeyQYODKKNUZPIIBA-HNNXBMFYSA-N
MW424.50 g/mol
LogP3.40
Rot. Bonds5

About methyl (2S)-5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118076290) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl (2S)-5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID118076290
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Namemethyl (2S)-5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(OCC(=O)N3CCC3)c2CC[C@@H]1C
InChIInChI=1S/C23H28N4O4/c1-15-4-7-19-20(27(15)23(29)30-2)9-8-18(16-12-24-26(13-16)17-5-6-17)22(19)31-14-21(28)25-10-3-11-25/h8-9,12-13,15,17H,3-7,10-11,14H2,1-2H3/t15-/m0/s1
InChIKeyQYODKKNUZPIIBA-HNNXBMFYSA-N
XLogP3.40
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076289
methyl (2S)-5-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076101
methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluoroethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076120
2-[[1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-1-morpholin-4-ylethanone
CID 118075906
methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(2,2-difluoropropoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075852
methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluoro-2-methylpropoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076143
(2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306135
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-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-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 155317550

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2S)-5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 118076290) is methyl (2S)-5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(OCC(=O)N3CCC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is QYODKKNUZPIIBA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-15-4-7-19-20(27(15)23(29)30-2)9-8-18(16-12-24-26(13-16)17-5-6-17)22(19)31-14-21(28)25-10-3-11-25/h8-9,12-13,15,17H,3-7,10-11,14H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (2S)-5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[2-(azetidin-1-yl)-2-oxoethoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118076290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).