A1L3N
Summary
| Name: | (+)-SHIN-2 |
| Synonyms: | (4~{R})-6-azanyl-4-[3-(hydroxymethyl)-5-(5-oxidanylpent-1-ynyl)phenyl]-3-methyl-4-propan-2-yl-1~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile |
| Formula: | C23 H26 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 406.478 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{R})-6-azanyl-4-[3-(hydroxymethyl)-5-(5-oxidanylpent-1-ynyl)phenyl]-3-methyl-4-propan-2-yl-1~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H26N4O3/c1-14(2)23(19(12-24)21(25)30-22-20(23)15(3)26-27-22)18-10-16(7-5-4-6-8-28)9-17(11-18)13-29/h9-11,14,28-29H,4,6,8,13,25H2,1-3H3,(H,26,27)/t23-/m0/s1 |
| InChIKey | InChI | 1.06 | IWUCUJZMKDHLOF-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@]1(c2cc(CO)cc(c2)C#CCCCO)C(=C(N)Oc3[nH]nc(C)c13)C#N |
| SMILES | CACTVS | 3.385 | CC(C)[C]1(c2cc(CO)cc(c2)C#CCCCO)C(=C(N)Oc3[nH]nc(C)c13)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2c([nH]n1)OC(=C([C@@]2(c3cc(cc(c3)C#CCCCO)CO)C(C)C)C#N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2c([nH]n1)OC(=C(C2(c3cc(cc(c3)C#CCCCO)CO)C(C)C)C#N)N |
