A1AE9
Summary
| Name: | (S)-1-(6-benzyl-3-(4-(1,2,3,4-tetrahydroquinoline-1-carbonyl)phenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)ethan-1-one |
| Synonyms: | 1-[(6S,8R)-6-benzyl-3-[4-(3,4-dihydroquinoline-1(2H)-carbonyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethan-1-one |
| Formula: | C31 H30 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 490.596 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(6S,8R)-6-benzyl-3-[4-(3,4-dihydroquinoline-1(2H)-carbonyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[(6~{S})-3-[4-(3,4-dihydro-2~{H}-quinolin-1-ylcarbonyl)phenyl]-6-(phenylmethyl)-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-5-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)N1Cc2c(cnn2CC1Cc1ccccc1)c1ccc(cc1)C(=O)N1CCCc2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C31H30N4O2/c1-22(36)34-21-30-28(19-32-35(30)20-27(34)18-23-8-3-2-4-9-23)24-13-15-26(16-14-24)31(37)33-17-7-11-25-10-5-6-12-29(25)33/h2-6,8-10,12-16,19,27H,7,11,17-18,20-21H2,1H3/t27-/m0/s1 |
| InChIKey | InChI | 1.06 | ZYSMPORNWLASGT-MHZLTWQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1Cc2n(C[C@@H]1Cc3ccccc3)ncc2c4ccc(cc4)C(=O)N5CCCc6ccccc56 |
| SMILES | CACTVS | 3.385 | CC(=O)N1Cc2n(C[CH]1Cc3ccccc3)ncc2c4ccc(cc4)C(=O)N5CCCc6ccccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1Cc2c(cnn2C[C@@H]1Cc3ccccc3)c4ccc(cc4)C(=O)N5CCCc6c5cccc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1Cc2c(cnn2CC1Cc3ccccc3)c4ccc(cc4)C(=O)N5CCCc6c5cccc6 |
