A1A1B

4-[(1R)-1-aminopropyl]-2-{6-[(4S,5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-yl}-6-[(2R)-2-methylpyrrolidin-1-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 Count67
Chiral Atom Count3
Bond Count72
Aromatic Bond Count17
2D diagram of A1A1B
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Chemical Component Summary

Name4-[(1R)-1-aminopropyl]-2-{6-[(4S,5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-yl}-6-[(2R)-2-methylpyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
Systematic Name (OpenEye OEToolkits)4-[(1~{R})-1-azanylpropyl]-2-[6-[(5~{S})-5-methyl-6,7-dihydro-5~{H}-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-yl]-6-[(2~{R})-2-methylpyrrolidin-1-yl]-3~{H}-pyrrolo[3,4-c]pyridin-1-one
FormulaC26 H32 N8 O
Molecular Weight472.585
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC1CCc2nnc(n21)c1cccc(n1)N1Cc2c(cc(nc2C(N)CC)N2CCCC2C)C1=O
SMILESCACTVS3.385CC[CH](N)c1nc(cc2C(=O)N(Cc12)c3cccc(n3)c4nnc5CC[CH](C)n45)N6CCC[CH]6C
SMILESOpenEye OEToolkits2.0.7CCC(c1c2c(cc(n1)N3CCCC3C)C(=O)N(C2)c4cccc(n4)c5nnc6n5C(CC6)C)N
Canonical SMILESCACTVS3.385 CC[C@@H](N)c1nc(cc2C(=O)N(Cc12)c3cccc(n3)c4nnc5CC[C@H](C)n45)N6CCC[C@H]6C
Canonical SMILESOpenEye OEToolkits2.0.7 CC[C@H](c1c2c(cc(n1)N3CCC[C@H]3C)C(=O)N(C2)c4cccc(n4)c5nnc6n5[C@H](CC6)C)N
InChIInChI1.06 InChI=1S/C26H32N8O/c1-4-19(27)24-18-14-33(26(35)17(18)13-23(29-24)32-12-6-7-15(32)2)21-9-5-8-20(28-21)25-31-30-22-11-10-16(3)34(22)25/h5,8-9,13,15-16,19H,4,6-7,10-12,14,27H2,1-3H3/t15-,16+,19-/m1/s1
InChIKeyInChI1.06 FOLSZCLZVLICGG-JTDSTZFVSA-N

Related Resource References

Resource NameReference
PubChem 163557606