A1A1B
Summary
| Name: | 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 |
| Formula: | C26 H32 N8 O |
| Formal charge: | 0 |
| Formula weight: | 472.585 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 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 |
| OpenEye OEToolkits | 2.0.7 | 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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1CCc2nnc(n21)c1cccc(n1)N1Cc2c(cc(nc2C(N)CC)N2CCCC2C)C1=O |
| InChI | InChI | 1.06 | 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 |
| InChIKey | InChI | 1.06 | FOLSZCLZVLICGG-JTDSTZFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](N)c1nc(cc2C(=O)N(Cc12)c3cccc(n3)c4nnc5CC[C@H](C)n45)N6CCC[C@H]6C |
| SMILES | CACTVS | 3.385 | CC[CH](N)c1nc(cc2C(=O)N(Cc12)c3cccc(n3)c4nnc5CC[CH](C)n45)N6CCC[CH]6C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](c1c2c(cc(n1)N3CCC[C@H]3C)C(=O)N(C2)c4cccc(n4)c5nnc6n5[C@H](CC6)C)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(c1c2c(cc(n1)N3CCCC3C)C(=O)N(C2)c4cccc(n4)c5nnc6n5C(CC6)C)N |
