A1EEF
Summary
| Name: | (6~{S},9~{a}~{S})-6-(1~{H}-imidazol-5-ylmethyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-(phenylmethyl)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide |
| Formula: | C30 H30 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 522.598 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (6~{S},9~{a}~{S})-6-(1~{H}-imidazol-5-ylmethyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-(phenylmethyl)-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/C30H30N6O3/c37-28-13-14-35(30(39)32-16-21-7-2-1-3-8-21)27-19-34(18-23-11-6-10-22-9-4-5-12-25(22)23)29(38)26(36(27)28)15-24-17-31-20-33-24/h1-12,17,20,26-27H,13-16,18-19H2,(H,31,33)(H,32,39)/t26-,27+/m0/s1 |
| InChIKey | InChI | 1.06 | ZXICHRIOFQGVQP-RRPNLBNLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1CCN([C@H]2CN(Cc3cccc4ccccc34)C(=O)[C@H](Cc5[nH]cnc5)N12)C(=O)NCc6ccccc6 |
| SMILES | CACTVS | 3.385 | O=C1CCN([CH]2CN(Cc3cccc4ccccc34)C(=O)[CH](Cc5[nH]cnc5)N12)C(=O)NCc6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC(=O)N2CCC(=O)N3[C@@H]2CN(C(=O)[C@@H]3Cc4cnc[nH]4)Cc5cccc6c5cccc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC(=O)N2CCC(=O)N3C2CN(C(=O)C3Cc4cnc[nH]4)Cc5cccc6c5cccc6 |
