XS1
Summary
| Name: | 7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine |
| Formula: | C30 H32 N8 O |
| Formal charge: | 0 |
| Formula weight: | 520.628 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c67C(c1cc(nc2c1nnn2)N)CCNC3CC(C(C3)Cc4ccccc4)Oc5cccc(c5)Cn(c6)nc7 |
| InChI | InChI | 1.03 | InChI=1S/C30H32N8O/c31-28-15-26(29-30(34-28)36-37-35-29)25-9-10-32-23-13-21(11-19-5-2-1-3-6-19)27(14-23)39-24-8-4-7-20(12-24)17-38-18-22(25)16-33-38/h1-8,12,15-16,18,21,23,25,27,32H,9-11,13-14,17H2,(H3,31,34,35,36,37)/t21-,23-,25-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | AZDBWGCCPWIFEF-NTYBTQPHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1cc([C@H]2CCN[C@H]3C[C@H](Cc4ccccc4)[C@@H](C3)Oc5cccc(Cn6cc2cn6)c5)c7nn[nH]c7n1 |
| SMILES | CACTVS | 3.385 | Nc1cc([CH]2CCN[CH]3C[CH](Cc4ccccc4)[CH](C3)Oc5cccc(Cn6cc2cn6)c5)c7nn[nH]c7n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[C@H]2C[C@H]3C[C@H]2Oc4cccc(c4)Cn5cc(cn5)[C@H](CCN3)c6cc(nc7c6nn[nH]7)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC2CC3CC2Oc4cccc(c4)Cn5cc(cn5)C(CCN3)c6cc(nc7c6nn[nH]7)N |
