32K
Summary
| Name: | 2-(3-chlorophenoxy)-3-methoxy-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid |
| Formula: | C25 H26 Cl N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 499.943 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(3-chlorophenoxy)-3-methoxy-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 2-(3-chloranylphenoxy)-3-methoxy-4-[[(3S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]methyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c2ccc(c(OC)c2Oc1cccc(Cl)c1)CN4CCCC(N3C=C(C(=O)NC3=O)C)C4 |
| InChI | InChI | 1.03 | InChI=1S/C25H26ClN3O6/c1-15-12-29(25(33)27-23(15)30)18-6-4-10-28(14-18)13-16-8-9-20(24(31)32)22(21(16)34-2)35-19-7-3-5-17(26)11-19/h3,5,7-9,11-12,18H,4,6,10,13-14H2,1-2H3,(H,31,32)(H,27,30,33)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | ZKCQEFJHWRKVMG-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1c(CN2CCC[C@@H](C2)N3C=C(C)C(=O)NC3=O)ccc(C(O)=O)c1Oc4cccc(Cl)c4 |
| SMILES | CACTVS | 3.385 | COc1c(CN2CCC[CH](C2)N3C=C(C)C(=O)NC3=O)ccc(C(O)=O)c1Oc4cccc(Cl)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)[C@H]2CCCN(C2)Cc3ccc(c(c3OC)Oc4cccc(c4)Cl)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)C2CCCN(C2)Cc3ccc(c(c3OC)Oc4cccc(c4)Cl)C(=O)O |
