A1A1R

(8P)-3-(2,6-dichlorophenyl)-1-methyl-8-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-1,2,3,7-tetrahydro-4H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-4-one

Created:2024-08-13
Last modified:  2025-09-10

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count0
Bond Count65
Aromatic Bond Count21
2D diagram of A1A1R
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Chemical Component Summary

Name(8P)-3-(2,6-dichlorophenyl)-1-methyl-8-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-1,2,3,7-tetrahydro-4H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)11-[2,6-bis(chloranyl)phenyl]-13-methyl-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-10-one
FormulaC25 H25 Cl2 N7 O
Molecular Weight510.418
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cccc(Cl)c1N1CN(C)c2c3cc([NH]c3ncc2C1=O)c1cn(nc1)C1CCN(C)CC1
SMILESCACTVS3.385CN1CCC(CC1)n2cc(cn2)c3[nH]c4ncc5C(=O)N(CN(C)c5c4c3)c6c(Cl)cccc6Cl
SMILESOpenEye OEToolkits2.0.7CN1CCC(CC1)n2cc(cn2)c3cc4c5c(cnc4[nH]3)C(=O)N(CN5C)c6c(cccc6Cl)Cl
Canonical SMILESCACTVS3.385 CN1CCC(CC1)n2cc(cn2)c3[nH]c4ncc5C(=O)N(CN(C)c5c4c3)c6c(Cl)cccc6Cl
Canonical SMILESOpenEye OEToolkits2.0.7 CN1CCC(CC1)n2cc(cn2)c3cc4c5c(cnc4[nH]3)C(=O)N(CN5C)c6c(cccc6Cl)Cl
InChIInChI1.06 InChI=1S/C25H25Cl2N7O/c1-31-8-6-16(7-9-31)34-13-15(11-29-34)21-10-17-22-18(12-28-24(17)30-21)25(35)33(14-32(22)2)23-19(26)4-3-5-20(23)27/h3-5,10-13,16H,6-9,14H2,1-2H3,(H,28,30)
InChIKeyInChI1.06 VJOVQNRPBNUNAA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 164585956