R4H
Summary
| Name: | 2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one |
| Formula: | C27 H34 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 490.597 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H34N6O3/c1-27(2)24(30-33(26(27)34)21-8-6-4-5-7-9-21)20-14-15-22(35-3)23(16-20)36-17-18-10-12-19(13-11-18)25-28-31-32-29-25/h10-16,21,24,30H,4-9,17H2,1-3H3,(H,28,29,31,32)/t24-/m1/s1 |
| InChIKey | InChI | 1.03 | QTPLHRMVDWVYKA-XMMPIXPASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1OCc2ccc(cc2)c3[nH]nnn3)[C@H]4NN(C5CCCCCC5)C(=O)C4(C)C |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1OCc2ccc(cc2)c3[nH]nnn3)[CH]4NN(C5CCCCCC5)C(=O)C4(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(C(NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCc4ccc(cc4)c5[nH]nnn5)OC)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C(NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCc4ccc(cc4)c5[nH]nnn5)OC)C |
