A1A1C

6-(dimethylamino)-4-[(methylamino)methyl]-2-[6-(4-propyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one

Created:2024-08-07
Last modified:  2024-12-18

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count0
Bond Count59
Aromatic Bond Count17
2D diagram of A1A1C
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Chemical Component Summary

Name6-(dimethylamino)-4-[(methylamino)methyl]-2-[6-(4-propyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
Systematic Name (OpenEye OEToolkits)6-(dimethylamino)-4-(methylaminomethyl)-2-[6-(4-propyl-1,2,4-triazol-3-yl)pyridin-2-yl]-3~{H}-pyrrolo[3,4-c]pyridin-1-one
FormulaC21 H26 N8 O
Molecular Weight406.484
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCCn1cnnc1c1cccc(n1)N1Cc2c(cc(nc2CNC)N(C)C)C1=O
SMILESCACTVS3.385CCCn1cnnc1c2cccc(n2)N3Cc4c(CNC)nc(cc4C3=O)N(C)C
SMILESOpenEye OEToolkits2.0.7CCCn1cnnc1c2cccc(n2)N3Cc4c(cc(nc4CNC)N(C)C)C3=O
Canonical SMILESCACTVS3.385 CCCn1cnnc1c2cccc(n2)N3Cc4c(CNC)nc(cc4C3=O)N(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CCCn1cnnc1c2cccc(n2)N3Cc4c(cc(nc4CNC)N(C)C)C3=O
InChIInChI1.06 InChI=1S/C21H26N8O/c1-5-9-28-13-23-26-20(28)16-7-6-8-18(24-16)29-12-15-14(21(29)30)10-19(27(3)4)25-17(15)11-22-2/h6-8,10,13,22H,5,9,11-12H2,1-4H3
InChIKeyInChI1.06 XVKPIWUWUZOHIR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 146572044