PFR
Summary
| Name: | 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(pyridin-2-yl)ethoxy]quinazoline |
| Formula: | C27 H28 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 440.537 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(pyridin-2-yl)ethoxy]quinazoline |
| OpenEye OEToolkits | 1.7.0 | 7-methoxy-4-[(1S,3S)-3-phenylpiperidin-1-yl]-6-(2-pyridin-2-ylethoxy)quinazoline |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1cnc5c(c1N3CCCC(c2ccccc2)C3)cc(OCCc4ncccc4)c(OC)c5 |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1cc2ncnc(N3CCC[C@H](C3)c4ccccc4)c2cc1OCCc5ccccn5 |
| SMILES | CACTVS | 3.370 | COc1cc2ncnc(N3CCC[CH](C3)c4ccccc4)c2cc1OCCc5ccccn5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | COc1cc2c(cc1OCCc3ccccn3)c(ncn2)[N@]4CCC[C@H](C4)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 1.7.0 | COc1cc2c(cc1OCCc3ccccn3)c(ncn2)N4CCCC(C4)c5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C27H28N4O2/c1-32-25-17-24-23(16-26(25)33-15-12-22-11-5-6-13-28-22)27(30-19-29-24)31-14-7-10-21(18-31)20-8-3-2-4-9-20/h2-6,8-9,11,13,16-17,19,21H,7,10,12,14-15,18H2,1H3/t21-/m1/s1 |
| InChIKey | InChI | 1.03 | DWBBOQWADWMQGE-OAQYLSRUSA-N |
