J3P
Summary
| Name: | (2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid |
| Formula: | C34 H33 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 547.644 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-[1-(phenylmethyl)pyrazol-4-yl]isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3(c(nc(c2cnn(Cc1ccccc1)c2)c4ccccc34)c5ccc6c(c5)CCCO6)C(OC(C)(C)C)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C34H33N3O4/c1-34(2,3)41-32(33(38)39)29-26-13-7-8-14-27(26)30(25-19-35-37(21-25)20-22-10-5-4-6-11-22)36-31(29)24-15-16-28-23(18-24)12-9-17-40-28/h4-8,10-11,13-16,18-19,21,32H,9,12,17,20H2,1-3H3,(H,38,39)/t32-/m0/s1 |
| InChIKey | InChI | 1.03 | OAWCHZSXBRYHKE-YTTGMZPUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)O[C@H](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5cnn(Cc6ccccc6)c5 |
| SMILES | CACTVS | 3.385 | CC(C)(C)O[CH](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5cnn(Cc6ccccc6)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)O[C@@H](c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5cnn(c5)Cc6ccccc6)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5cnn(c5)Cc6ccccc6)C(=O)O |
