A1BX6
Summary
| Name: | (3S)-N-{[(4R)-3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl}-2-(phenylmethanesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide |
| Formula: | C29 H28 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 572.635 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-N-{[(4R)-3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl}-2-(phenylmethanesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-~{N}-[[3-[2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-7-yl]methyl]-2-(phenylmethyl)sulfonyl-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC(=O)CCN1c1cnc2cc(ccn12)CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)Cc1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C29H28N6O5S/c36-26-11-13-34(29(38)32-26)27-17-30-25-14-21(10-12-33(25)27)16-31-28(37)24-15-22-8-4-5-9-23(22)18-35(24)41(39,40)19-20-6-2-1-3-7-20/h1-10,12,14,17,24H,11,13,15-16,18-19H2,(H,31,37)(H,32,36,38)/t24-/m0/s1 |
| InChIKey | InChI | 1.06 | ZTRLXYYBDRZBSP-DEOSSOPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1CCN(C(=O)N1)c2cnc3cc(CNC(=O)[C@@H]4Cc5ccccc5CN4[S](=O)(=O)Cc6ccccc6)ccn23 |
| SMILES | CACTVS | 3.385 | O=C1CCN(C(=O)N1)c2cnc3cc(CNC(=O)[CH]4Cc5ccccc5CN4[S](=O)(=O)Cc6ccccc6)ccn23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CS(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc4ccn5c(c4)ncc5N6CCC(=O)NC6=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CS(=O)(=O)N2Cc3ccccc3CC2C(=O)NCc4ccn5c(c4)ncc5N6CCC(=O)NC6=O |
