OSR
Summary
| Name: | (6S,9aS)-N-[(4-bromophenyl)methyl]-6-[(2S)-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-4,7-bis(oxidanylidene)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide |
| Formula: | C31 H35 Br N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 607.538 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (6~{S},9~{a}~{S})-~{N}-[(4-bromophenyl)methyl]-6-[(2~{S})-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-4,7-bis(oxidanylidene)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H35BrN4O4/c1-4-20(2)29-30(38)34(18-22-11-14-26(40-3)25-8-6-5-7-24(22)25)19-27-35(16-15-28(37)36(27)29)31(39)33-17-21-9-12-23(32)13-10-21/h5-14,20,27,29H,4,15-19H2,1-3H3,(H,33,39)/t20-,27+,29-/m0/s1 |
| InChIKey | InChI | 1.06 | ZFXGQLLQQPADFS-XHGLXQHVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1N2[C@H](CN(Cc3ccc(OC)c4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(Br)cc5 |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1N2[CH](CN(Cc3ccc(OC)c4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(Br)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCc3ccc(cc3)Br)Cc4ccc(c5c4cccc5)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc3ccc(cc3)Br)Cc4ccc(c5c4cccc5)OC |
