JY9
Summary
| Name: | 4-[8-(aminomethyl)-2-[[5-(3-oxidanylpropyl)quinolin-8-yl]carbamoyl]quinolin-4-yl]butyl dihydrogen phosphite |
| Formula: | C27 H31 N4 O5 P |
| Formal charge: | 0 |
| Formula weight: | 522.533 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[8-(aminomethyl)-2-[[5-(3-oxidanylpropyl)quinolin-8-yl]carbamoyl]quinolin-4-yl]butyl dihydrogen phosphite |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H31N4O5P/c28-17-20-7-3-9-22-19(6-1-2-15-36-37(34)35)16-24(30-25(20)22)27(33)31-23-12-11-18(8-5-14-32)21-10-4-13-29-26(21)23/h3-4,7,9-13,16,32,34-35H,1-2,5-6,8,14-15,17,28H2,(H,31,33) |
| InChIKey | InChI | 1.06 | BOKZCLFXARXCEP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCc1cccc2c(CCCCOP(O)O)cc(nc12)C(=O)Nc3ccc(CCCO)c4cccnc34 |
| SMILES | CACTVS | 3.385 | NCc1cccc2c(CCCCOP(O)O)cc(nc12)C(=O)Nc3ccc(CCCO)c4cccnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1)c(cc(n2)C(=O)Nc3ccc(c4c3nccc4)CCCO)CCCCOP(O)O)CN |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1)c(cc(n2)C(=O)Nc3ccc(c4c3nccc4)CCCO)CCCCOP(O)O)CN |
