About 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate;ethyl 5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate;ethyl 5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate (PubChem CID 158234741) has the molecular formula C148H156N24O15
and a molecular weight of 2511.03 g/mol. Its IUPAC name is 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate;ethyl 5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate.
Frequently Asked Questions
What is the IUPAC name of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate;ethyl 5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate?
The IUPAC name of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate;ethyl 5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate (CID 158234741) is 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate;ethyl 5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate.
What is the SMILES notation for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate;ethyl 5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate?
The canonical SMILES for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate;ethyl 5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate is CCOC(=O)c1cc2c(cn1)c1ncc(-c3c(C)nnn3C)cc1n2C(c1ccccc1)C1CCOCC1.CCOC(=O)c1ccc2c3ncc(-c4c(C)noc4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2n1.Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)nc3n(C(c3ccccc3)C3CCOCC3)c2c1.Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)nc3n([C@@H](c3ccccc3)C3CCOCC3)c2c1.Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate;ethyl 5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate?
The InChIKey is GEVAACKYXAWKPZ-BZZGWKNTSA-N. The full InChI is InChI=1S/C30H30N4O4.2C30H32N4O3.C29H30N6O3.C29H32N6O2/c1-4-37-30(35)24-11-10-23-27-25(16-22(17-31-27)26-18(2)33-38-19(26)3)34(29(23)32-24)28(20-8-6-5-7-9-20)21-12-14-36-15-13-21;2*1-18-26(19(2)37-33-18)22-16-24-27(31-17-22)23-10-11-25(30(3,4)35)32-29(23)34(24)28(20-8-6-5-7-9-20)21-12-14-36-15-13-21;1-4-38-29(36)23-15-24-22(17-30-23)26-25(14-21(16-31-26)27-18(2)32-33-34(27)3)35(24)28(19-8-6-5-7-9-19)20-10-12-37-13-11-20;1-18-26(34(4)33-32-18)21-16-23-25(30-17-21)22-10-11-24(29(2,3)36)31-28(22)35(23)27(19-8-6-5-7-9-19)20-12-14-37-15-13-20/h5-11,16-17,21,28H,4,12-15H2,1-3H3;2*5-11,16-17,21,28,35H,12-15H2,1-4H3;5-9,14-17,20,28H,4,10-13H2,1-3H3;5-11,16-17,20,27,36H,12-15H2,1-4H3/t3*28-;;/m110../s1.
What are the key properties of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate;ethyl 5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate?
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate;ethyl 5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate has a molecular weight of 2511.03 g/mol, XLogP of 28.06, 27 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;2-[5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate;ethyl 5-(3,5-dimethyltriazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate is sourced from PubChem (CID 158234741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).