FQE

8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one

Created: 2018-07-23
Last modified:  2019-06-12

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count0
Bond Count72
Aromatic Bond Count17
2D diagram of FQE
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Chemical Component Summary

Name8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
FormulaC27 H33 N7 O
Molecular Weight471.597
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(C)CCc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
SMILESOpenEye OEToolkits2.0.6CN(C)CCc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5
Canonical SMILESCACTVS3.385 CN(C)CCc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
Canonical SMILESOpenEye OEToolkits2.0.6 CN(C)CCc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5
InChIInChI1.03 InChI=1S/C27H33N7O/c1-32(2)12-7-20-4-3-5-23(16-20)22-9-14-33(15-10-22)13-8-21-17-31-34(18-21)26-25-24(6-11-28-26)27(35)30-19-29-25/h3-6,11,16-19,22H,7-10,12-15H2,1-2H3,(H,29,30,35)
InChIKeyInChI1.03 VQBICUVJQVNKBH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 138753211