A1IMS
Summary
| Name: | 3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2S)-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one |
| Formula: | C24 H25 Cl N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 468.933 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2~{S})-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H25ClN4O4/c1-31-23-16(25)5-2-6-18(23)29-22-20-17(8-10-27-24(20)30)28-21(22)15-7-9-26-12-19(15)33-13-14-4-3-11-32-14/h2,5-7,9,12,14,28-29H,3-4,8,10-11,13H2,1H3,(H,27,30)/t14-/m1/s1 |
| InChIKey | InChI | 1.06 | FDWHIPNBDNBCNI-CQSZACIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OC[C@@H]5CCCO5 |
| SMILES | CACTVS | 3.385 | COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OC[CH]5CCCO5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1c(cccc1Cl)Nc2c3c([nH]c2c4ccncc4OC[C@@H]5CCCO5)CCNC3=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1c(cccc1Cl)Nc2c3c([nH]c2c4ccncc4OCC5CCCO5)CCNC3=O |
