1BS
Summary
| Name: | 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one |
| Formula: | C26 H24 Cl N5 O |
| Formal charge: | 0 |
| Formula weight: | 457.955 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one |
| OpenEye OEToolkits | 1.7.6 | 2-[(1S)-1-[(6-chloranyl-3,3-dimethyl-4H-isoquinolin-1-yl)amino]-2-phenyl-ethyl]-1H-pyrido[4,3-d]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc2c(cc1)C(=NC(C)(C)C2)NC(C4=NC(=O)c3cnccc3N4)Cc5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C26H24ClN5O/c1-26(2)14-17-13-18(27)8-9-19(17)23(32-26)30-22(12-16-6-4-3-5-7-16)24-29-21-10-11-28-15-20(21)25(33)31-24/h3-11,13,15,22H,12,14H2,1-2H3,(H,30,32)(H,29,31,33)/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | DQYKHJYAOKSEPD-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)c5cnccc5N4 |
| SMILES | CACTVS | 3.370 | CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3ccccc3)C4=NC(=O)c5cnccc5N4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)c5cnccc5N4)Cl)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(Cc2cc(ccc2C(=N1)NC(Cc3ccccc3)C4=NC(=O)c5cnccc5N4)Cl)C |
