A1BB5
Summary
| Name: | (2P)-2-[(6aS,11R)-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1',2':4,5]pyrazino[2,3-c]pyridazin-2-yl]phenol |
| Formula: | C15 H17 N5 O |
| Formal charge: | 0 |
| Formula weight: | 283.328 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2P)-2-[(6aS,11R)-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1',2':4,5]pyrazino[2,3-c]pyridazin-2-yl]phenol |
| OpenEye OEToolkits | 2.0.7 | 2-[(10~{S})-1,5,6,8,12-pentazatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),3,5-trien-4-yl]phenol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1ccccc1c1cc2c(NCC3CNCCN32)nn1 |
| InChI | InChI | 1.06 | InChI=1S/C15H17N5O/c21-14-4-2-1-3-11(14)12-7-13-15(19-18-12)17-9-10-8-16-5-6-20(10)13/h1-4,7,10,16,21H,5-6,8-9H2,(H,17,19)/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | ITVIJNLODUWYKZ-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccccc1c2cc3N4CCNC[C@H]4CNc3nn2 |
| SMILES | CACTVS | 3.385 | Oc1ccccc1c2cc3N4CCNC[CH]4CNc3nn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)c2cc3c(nn2)NC[C@H]4N3CCNC4)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)c2cc3c(nn2)NCC4N3CCNC4)O |
