9U7

1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

Created: 2017-06-09
Last modified:  2018-03-07

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count1
Bond Count68
Aromatic Bond Count16
2D diagram of 9U7
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Chemical Component Summary

Name1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
Systematic Name (OpenEye OEToolkits)1-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone
FormulaC25 H30 N6 O2
Molecular Weight446.545
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c64c(c(N2CCCc1cc(ccc12)c3cnn(c3)C)nn4C5CCOC5)CN(C(C)=O)CC6
SMILESCACTVS3.385Cn1cc(cn1)c2ccc3N(CCCc3c2)c4nn([CH]5CCOC5)c6CCN(Cc46)C(C)=O
SMILESOpenEye OEToolkits2.0.6CC(=O)N1CCc2c(c(nn2C3CCOC3)N4CCCc5c4ccc(c5)c6cnn(c6)C)C1
Canonical SMILESCACTVS3.385 Cn1cc(cn1)c2ccc3N(CCCc3c2)c4nn([C@H]5CCOC5)c6CCN(Cc46)C(C)=O
Canonical SMILESOpenEye OEToolkits2.0.6 CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)N4CCCc5c4ccc(c5)c6cnn(c6)C)C1
InChIInChI1.03 InChI=1S/C25H30N6O2/c1-17(32)29-10-7-24-22(15-29)25(27-31(24)21-8-11-33-16-21)30-9-3-4-19-12-18(5-6-23(19)30)20-13-26-28(2)14-20/h5-6,12-14,21H,3-4,7-11,15-16H2,1-2H3/t21-/m0/s1
InChIKeyInChI1.03 OTJPVMSGEHNVNV-NRFANRHFSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4077449
PubChem 121372939
ChEMBL CHEMBL4077449