G3J

1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one

Created: 2018-05-03
Last modified:  2019-11-13

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count2
Bond Count51
Aromatic Bond Count17
2D diagram of G3J
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Chemical Component Summary

Name1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one
Systematic Name (OpenEye OEToolkits)1-[(2~{S},4~{R})-4-[(2-chlorophenyl)amino]-2-methyl-6-(1~{H}-pyrazol-3-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]ethanone
FormulaC21 H21 Cl N4 O
Molecular Weight380.871
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01n1nccc1c3cc4C(Nc2c(cccc2)Cl)CC(C)N(C(C)=O)c4cc3
SMILESCACTVS3.385C[CH]1C[CH](Nc2ccccc2Cl)c3cc(ccc3N1C(C)=O)c4cc[nH]n4
SMILESOpenEye OEToolkits2.0.6CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccccc4Cl
Canonical SMILESCACTVS3.385 C[C@H]1C[C@@H](Nc2ccccc2Cl)c3cc(ccc3N1C(C)=O)c4cc[nH]n4
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccccc4Cl
InChIInChI1.03 InChI=1S/C21H21ClN4O/c1-13-11-20(24-19-6-4-3-5-17(19)22)16-12-15(18-9-10-23-25-18)7-8-21(16)26(13)14(2)27/h3-10,12-13,20,24H,11H2,1-2H3,(H,23,25)/t13-,20+/m0/s1
InChIKeyInChI1.03 XRGFSBWBLFRFEN-RNODOKPDSA-N

Related Resource References

Resource NameReference
PubChem 135125430