Question 1

What is the IUPAC name of N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?

Accepted Answer

The IUPAC name of N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate (CID 161160839) is N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate.

Question 2

What is the SMILES notation for N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?

Accepted Answer

The canonical SMILES for N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate is C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n21.C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)ccc3O)n21.C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C)c(C)cc3O)n21.C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C)cc(C(C)(C)C)c3O)n21.C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C)ccc3O)n21.C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(CC)ccc3O)n21.C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3ccccc3O)n21.C=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)n1n(-c3cc(C(C)(C)C)ccc3O)n21.C=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)n1n(-c3cc(C)ccc3O)n21.C=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)n1n(-c3cc(CC)ccc3O)n21.C=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)n1n(-c3ccccc3O)n21.C=CC(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n21.C=CC(=O)Nc1ccc2c(c1)n1n(-c3cc(C)c(C)cc3O)n21.C=CC(=O)Nc1ccc2c(c1)n1n(-c3cc(C)cc(C(C)(C)C)c3O)n21.

Question 3

What is the InChIKey of N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?

Accepted Answer

The InChIKey is UPWYSUJLTQPEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2.C23H28N4O2.C23H25N3O5.C21H24N4O2.C21H21N3O5.2C20H22N4O2.C20H19N3O5.C19H17N3O5.2C18H18N4O2.2C17H16N4O2.C16H14N4O2/c1-14(2)22(30)25-16-9-10-18-19(13-16)27-26(18)28(27)20-12-15(23(3,4)5)11-17(21(20)29)24(6,7)8;1-8-20(28)24-15-9-10-17-18(13-15)26-25(17)27(26)19-12-14(22(2,3)4)11-16(21(19)29)23(5,6)7;1-14(2)21(28)30-10-11-31-22(29)15-6-8-17-18(12-15)25-24(17)26(25)19-13-16(23(3,4)5)7-9-20(19)27;1-12(2)20(27)22-14-7-8-16-17(11-14)24-23(16)25(24)18-10-13(3)9-15(19(18)26)21(4,5)6;1-4-14-5-8-19(25)18(11-14)24-22-16-7-6-15(12-17(16)23(22)24)21(27)29-10-9-28-20(26)13(2)3;1-12(2)19(26)21-14-7-8-15-16(11-14)23-22(15)24(23)17-10-13(20(3,4)5)6-9-18(17)25;1-6-18(25)21-13-7-8-15-16(11-13)23-22(15)24(23)17-10-12(2)9-14(19(17)26)20(3,4)5;1-12(2)19(25)27-8-9-28-20(26)14-5-6-15-16(11-14)22-21(15)23(22)17-10-13(3)4-7-18(17)24;1-12(2)18(24)26-9-10-27-19(25)13-7-8-14-16(11-13)22-20(14)21(22)15-5-3-4-6-17(15)23;1-10(2)18(24)19-13-5-6-14-15(9-13)21-20(14)22(21)16-7-11(3)12(4)8-17(16)23;1-4-12-5-8-17(23)16(9-12)22-20-14-7-6-13(10-15(14)21(20)22)19-18(24)11(2)3;1-10(2)17(23)18-12-5-6-13-14(9-12)20-19(13)21(20)15-8-11(3)4-7-16(15)22;1-4-17(23)18-12-5-6-13-14(9-12)20-19(13)21(20)15-7-10(2)11(3)8-16(15)22;1-10(2)16(22)17-11-7-8-12-14(9-11)20-18(12)19(20)13-5-3-4-6-15(13)21/h9-13,29H,1H2,2-8H3,(H,25,30);8-13,29H,1H2,2-7H3,(H,24,28);6-9,12-13,27H,1,10-11H2,2-5H3;7-11,26H,1H2,2-6H3,(H,22,27);5-8,11-12,25H,2,4,9-10H2,1,3H3;6-11,25H,1H2,2-5H3,(H,21,26);6-11,26H,1H2,2-5H3,(H,21,25);4-7,10-11,24H,1,8-9H2,2-3H3;3-8,11,23H,1,9-10H2,2H3;5-9,23H,1H2,2-4H3,(H,19,24);5-10,23H,2,4H2,1,3H3,(H,19,24);2*4-9,22H,1H2,2-3H3,(H,18,23);3-9,21H,1H2,2H3,(H,17,22).

Question 4

What are the key properties of N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?

Accepted Answer

N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate has a molecular weight of 4987.69 g/mol, XLogP of 48.82, 56 rotatable bonds, 24 hydrogen bond donors, and 82 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate is sourced from PubChem (CID 161160839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate
PubChem CID	161160839
Molecular Formula	C277H290N52O40
Molecular Weight	4987.69 g/mol
Exact Mass	4984.23
IUPAC Name	N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3-tert-butyl-2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxy-4,5-dimethylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]prop-2-enamide;N-[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;N-[8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]-2-methylprop-2-enamide;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(5-ethyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl 8-(2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate
SMILES	C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n21.C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)ccc3O)n21.C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C)c(C)cc3O)n21.C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C)cc(C(C)(C)C)c3O)n21.C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(C)ccc3O)n21.C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3cc(CC)ccc3O)n21.C=C(C)C(=O)Nc1ccc2c(c1)n1n(-c3ccccc3O)n21.C=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)n1n(-c3cc(C(C)(C)C)ccc3O)n21.C=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)n1n(-c3cc(C)ccc3O)n21.C=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)n1n(-c3cc(CC)ccc3O)n21.C=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)n1n(-c3ccccc3O)n21.C=CC(=O)Nc1ccc2c(c1)n1n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n21.C=CC(=O)Nc1ccc2c(c1)n1n(-c3cc(C)c(C)cc3O)n21.C=CC(=O)Nc1ccc2c(c1)n1n(-c3cc(C)cc(C(C)(C)C)c3O)n21
InChI	InChI=1S/C24H30N4O2.C23H28N4O2.C23H25N3O5.C21H24N4O2.C21H21N3O5.2C20H22N4O2.C20H19N3O5.C19H17N3O5.2C18H18N4O2.2C17H16N4O2.C16H14N4O2/c1-14(2)22(30)25-16-9-10-18-19(13-16)27-26(18)28(27)20-12-15(23(3,4)5)11-17(21(20)29)24(6,7)8;1-8-20(28)24-15-9-10-17-18(13-15)26-25(17)27(26)19-12-14(22(2,3)4)11-16(21(19)29)23(5,6)7;1-14(2)21(28)30-10-11-31-22(29)15-6-8-17-18(12-15)25-24(17)26(25)19-13-16(23(3,4)5)7-9-20(19)27;1-12(2)20(27)22-14-7-8-16-17(11-14)24-23(16)25(24)18-10-13(3)9-15(19(18)26)21(4,5)6;1-4-14-5-8-19(25)18(11-14)24-22-16-7-6-15(12-17(16)23(22)24)21(27)29-10-9-28-20(26)13(2)3;1-12(2)19(26)21-14-7-8-15-16(11-14)23-22(15)24(23)17-10-13(20(3,4)5)6-9-18(17)25;1-6-18(25)21-13-7-8-15-16(11-13)23-22(15)24(23)17-10-12(2)9-14(19(17)26)20(3,4)5;1-12(2)19(25)27-8-9-28-20(26)14-5-6-15-16(11-14)22-21(15)23(22)17-10-13(3)4-7-18(17)24;1-12(2)18(24)26-9-10-27-19(25)13-7-8-14-16(11-13)22-20(14)21(22)15-5-3-4-6-17(15)23;1-10(2)18(24)19-13-5-6-14-15(9-13)21-20(14)22(21)16-7-11(3)12(4)8-17(16)23;1-4-12-5-8-17(23)16(9-12)22-20-14-7-6-13(10-15(14)21(20)22)19-18(24)11(2)3;1-10(2)17(23)18-12-5-6-13-14(9-12)20-19(13)21(20)15-8-11(3)4-7-16(15)22;1-4-17(23)18-12-5-6-13-14(9-12)20-19(13)21(20)15-7-10(2)11(3)8-16(15)22;1-10(2)16(22)17-11-7-8-12-14(9-11)20-18(12)19(20)13-5-3-4-6-15(13)21/h9-13,29H,1H2,2-8H3,(H,25,30);8-13,29H,1H2,2-7H3,(H,24,28);6-9,12-13,27H,1,10-11H2,2-5H3;7-11,26H,1H2,2-6H3,(H,22,27);5-8,11-12,25H,2,4,9-10H2,1,3H3;6-11,25H,1H2,2-5H3,(H,21,26);6-11,26H,1H2,2-5H3,(H,21,25);4-7,10-11,24H,1,8-9H2,2-3H3;3-8,11,23H,1,9-10H2,2H3;5-9,23H,1H2,2-4H3,(H,19,24);5-10,23H,2,4H2,1,3H3,(H,19,24);2*4-9,22H,1H2,2-3H3,(H,18,23);3-9,21H,1H2,2H3,(H,17,22)
InChIKey	UPWYSUJLTQPEKJ-UHFFFAOYSA-N
XLogP	48.82
TPSA	977.12 Å²
H-Bond Donors	24
H-Bond Acceptors	82
Rotatable Bonds	56
Heavy Atoms	369
Complexity	—

Rule	Value
MW ≤ 500	4987.69
LogP ≤ 5	48.82
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	82

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions