A1CZW
Summary
| Name: | N'-[3-(2-{[(7M)-8-methyl-7-(2-methylpyridin-4-yl)-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidin]-1'-yl]methyl}pyridin-3-yl)propanoyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutanehydrazide |
| Formula: | C38 H46 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 666.809 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N'-[3-(2-{[(7M)-8-methyl-7-(2-methylpyridin-4-yl)-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidin]-1'-yl]methyl}pyridin-3-yl)propanoyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutanehydrazide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}'-[3-[2-[[8-methyl-7-(2-methylpyridin-4-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methyl]pyridin-3-yl]propanoyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxidanylidene-butanehydrazide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(CCC(=O)NNC(=O)CCc1cccnc1CN1CCC2(CC1)CCc1ccc(c3ccnc(C)c3)c(C)c1O2)N1CC2(COC2)C1 |
| InChI | InChI | 1.06 | InChI=1S/C38H46N6O5/c1-26-20-30(12-17-39-26)31-7-5-29-11-13-38(49-36(29)27(31)2)14-18-43(19-15-38)21-32-28(4-3-16-40-32)6-8-33(45)41-42-34(46)9-10-35(47)44-22-37(23-44)24-48-25-37/h3-5,7,12,16-17,20H,6,8-11,13-15,18-19,21-25H2,1-2H3,(H,41,45)(H,42,46) |
| InChIKey | InChI | 1.06 | FOXKCTVUOUVVFM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(ccn1)c2ccc3CCC4(CCN(CC4)Cc5ncccc5CCC(=O)NNC(=O)CCC(=O)N6CC7(COC7)C6)Oc3c2C |
| SMILES | CACTVS | 3.385 | Cc1cc(ccn1)c2ccc3CCC4(CCN(CC4)Cc5ncccc5CCC(=O)NNC(=O)CCC(=O)N6CC7(COC7)C6)Oc3c2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(ccn1)c2ccc3c(c2C)OC4(CC3)CCN(CC4)Cc5c(cccn5)CCC(=O)NNC(=O)CCC(=O)N6CC7(C6)COC7 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(ccn1)c2ccc3c(c2C)OC4(CC3)CCN(CC4)Cc5c(cccn5)CCC(=O)NNC(=O)CCC(=O)N6CC7(C6)COC7 |
