About (11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromobenzonitrile;4-bromo-3-methylbenzoic acid;3-(4-bromophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;3-(4-bromophenyl)-5-methyl-1H-1,2,4-triazole;tert-butyl 5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;ethanimidamide;hydrochloride
(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromobenzonitrile;4-bromo-3-methylbenzoic acid;3-(4-bromophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;3-(4-bromophenyl)-5-methyl-1H-1,2,4-triazole;tert-butyl 5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;ethanimidamide;hydrochloride (PubChem CID 164977129) has the molecular formula C322H319B3Br8Cl2F6N58O29
and a molecular weight of 6322.03 g/mol. Its IUPAC name is (11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromobenzonitrile;4-bromo-3-methylbenzoic acid;3-(4-bromophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;3-(4-bromophenyl)-5-methyl-1H-1,2,4-triazole;tert-butyl 5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;ethanimidamide;hydrochloride.
Frequently Asked Questions
What is the IUPAC name of (11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromobenzonitrile;4-bromo-3-methylbenzoic acid;3-(4-bromophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;3-(4-bromophenyl)-5-methyl-1H-1,2,4-triazole;tert-butyl 5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;ethanimidamide;hydrochloride?
The IUPAC name of (11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromobenzonitrile;4-bromo-3-methylbenzoic acid;3-(4-bromophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;3-(4-bromophenyl)-5-methyl-1H-1,2,4-triazole;tert-butyl 5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;ethanimidamide;hydrochloride (CID 164977129) is (11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromobenzonitrile;4-bromo-3-methylbenzoic acid;3-(4-bromophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;3-(4-bromophenyl)-5-methyl-1H-1,2,4-triazole;tert-butyl 5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;ethanimidamide;hydrochloride.
What is the SMILES notation for (11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromobenzonitrile;4-bromo-3-methylbenzoic acid;3-(4-bromophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;3-(4-bromophenyl)-5-methyl-1H-1,2,4-triazole;tert-butyl 5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;ethanimidamide;hydrochloride?
The canonical SMILES for (11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromobenzonitrile;4-bromo-3-methylbenzoic acid;3-(4-bromophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;3-(4-bromophenyl)-5-methyl-1H-1,2,4-triazole;tert-butyl 5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;ethanimidamide;hydrochloride is CC1(C)COB(B2OCC(C)(C)CO2)OC1.CC1Cc2c(n3ncc(Cc4ccccc4)c3[nH]c2=O)CN1C(=O)OC(C)(C)C.COc1ccc(CCl)cc1.COc1ccc(Cn2c(C)nnc2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)OC(C)(C)C)C(C)C4)cc2)cc1.COc1ccc(Cn2c(C)nnc2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)cc2)cc1.COc1ccc(Cn2c(C)nnc2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CNC(C)C4)cc2)cc1.COc1ccc(Cn2c(C)nnc2-c2ccc(B3OCC(C)(C)CO3)cc2)cc1.COc1ccc(Cn2c(C)nnc2-c2ccc(Br)cc2)cc1.Cc1cc(C(=O)O)ccc1Br.Cc1nc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)C(C)C4)cc2)n[nH]1.Cc1nc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C)c3)[C@@H](C)C4)cc2)n[nH]1.Cc1nc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Br)c(C)c3)[C@H](C)C4)cc2)n[nH]1.Cc1nc(-c2ccc(Br)cc2)n[nH]1.Cl.N#Cc1ccc(Br)cc1.[H]/N=C(\C)N.
What is the InChIKey of (11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromobenzonitrile;4-bromo-3-methylbenzoic acid;3-(4-bromophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;3-(4-bromophenyl)-5-methyl-1H-1,2,4-triazole;tert-butyl 5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;ethanimidamide;hydrochloride?
The InChIKey is WCUYGUCXHOILCH-GRUBPTCESA-N. The full InChI is InChI=1S/C42H35BrF3N7O3.C39H41N7O4.C34H27BrF3N7O2.2C34H30BrN7O2.C34H33N7O2.C22H26BN3O3.C22H26N4O3.C17H16BrN3O.C10H20B2O4.C9H8BrN3.C8H7BrO2.C8H9ClO.C7H4BrN.C2H6N2.ClH/c1-25-19-34-37(24-50(25)40(54)30-13-18-36(43)35(21-30)42(44,45)46)53-39(31(22-47-53)20-27-7-5-4-6-8-27)52(41(34)55)32-14-11-29(12-15-32)38-49-48-26(2)51(38)23-28-9-16-33(56-3)17-10-28;1-25-20-33-34(24-43(25)38(48)50-39(3,4)5)46-36(30(22-40-46)21-27-10-8-7-9-11-27)45(37(33)47)31-16-14-29(15-17-31)35-42-41-26(2)44(35)23-28-12-18-32(49-6)19-13-28;1-19-14-26-29(18-43(19)32(46)23-10-13-28(35)27(16-23)34(36,37)38)45-31(24(17-39-45)15-21-6-4-3-5-7-21)44(33(26)47)25-11-8-22(9-12-25)30-40-20(2)41-42-30;2*1-20-15-25(11-14-29(20)35)33(43)40-19-30-28(16-21(40)2)34(44)41(27-12-9-24(10-13-27)31-37-22(3)38-39-31)32-26(18-36-42(30)32)17-23-7-5-4-6-8-23;1-22-17-30-31(20-35-22)41-33(27(19-36-41)18-24-7-5-4-6-8-24)40(34(30)42)28-13-11-26(12-14-28)32-38-37-23(2)39(32)21-25-9-15-29(43-3)16-10-25;1-16-24-25-21(26(16)13-17-5-11-20(27-4)12-6-17)18-7-9-19(10-8-18)23-28-14-22(2,3)15-29-23;1-14-10-17-18(13-25(14)21(28)29-22(2,3)4)26-19(24-20(17)27)16(12-23-26)11-15-8-6-5-7-9-15;1-12-19-20-17(14-5-7-15(18)8-6-14)21(12)11-13-3-9-16(22-2)10-4-13;1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12;1-6-11-9(13-12-6)7-2-4-8(10)5-3-7;1-5-4-6(8(10)11)2-3-7(5)9;1-10-8-4-2-7(6-9)3-5-8;8-7-3-1-6(5-9)2-4-7;1-2(3)4;/h4-18,21-22,25H,19-20,23-24H2,1-3H3;7-19,22,25H,20-21,23-24H2,1-6H3;3-13,16-17,19H,14-15,18H2,1-2H3,(H,40,41,42);2*4-15,18,21H,16-17,19H2,1-3H3,(H,37,38,39);4-16,19,22,35H,17-18,20-21H2,1-3H3;5-12H,13-15H2,1-4H3;5-9,12,14H,10-11,13H2,1-4H3,(H,24,27);3-10H,11H2,1-2H3;5-8H2,1-4H3;2-5H,1H3,(H,11,12,13);2-4H,1H3,(H,10,11);2-5H,6H2,1H3;1-4H;1H3,(H3,3,4);1H/t;;;2*21-;;;;;;;;;;;/m...10.........../s1.
What are the key properties of (11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromobenzonitrile;4-bromo-3-methylbenzoic acid;3-(4-bromophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;3-(4-bromophenyl)-5-methyl-1H-1,2,4-triazole;tert-butyl 5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;ethanimidamide;hydrochloride?
(11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromobenzonitrile;4-bromo-3-methylbenzoic acid;3-(4-bromophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;3-(4-bromophenyl)-5-methyl-1H-1,2,4-triazole;tert-butyl 5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;ethanimidamide;hydrochloride has a molecular weight of 6322.03 g/mol, XLogP of 59.13, 53 rotatable bonds, 9 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-5-benzyl-12-(4-bromo-3-methylbenzoyl)-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromobenzonitrile;4-bromo-3-methylbenzoic acid;3-(4-bromophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;3-(4-bromophenyl)-5-methyl-1H-1,2,4-triazole;tert-butyl 5-benzyl-7-[4-[4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;1-(chloromethyl)-4-methoxybenzene;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-4-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole;ethanimidamide;hydrochloride is sourced from PubChem (CID 164977129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).