7E4
Summary
| Name: | 11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid |
| Formula: | C33 H34 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 518.649 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C33H34N4O2/c38-31(39)16-8-6-4-2-1-3-5-7-12-24-17-18-25-21-28(22-27(25)20-24)35-33-29-14-9-10-15-30(29)36-32(37-33)26-13-11-19-34-23-26/h9-11,13-15,17-20,23,28H,1-6,8,16,21-22H2,(H,38,39)(H,35,36,37)/t28-/m0/s1 |
| InChIKey | InChI | 1.03 | OOVVDXXXFLHSBX-NDEPHWFRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCCCCCCC#Cc1ccc2C[C@@H](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5 |
| SMILES | CACTVS | 3.385 | OC(=O)CCCCCCCCC#Cc1ccc2C[CH](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)c(nc(n2)c3cccnc3)N[C@H]4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)c(nc(n2)c3cccnc3)NC4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O |
