(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C204H213F2N53O14S2 — CID 157367662

IUPAC(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESC.C=C(O)c1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cc1.CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(=O)[nH]4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(S(C)(=O)=O)cc3)c2Nc2ccc(F)cc2)N2CC(C)(C)N=C12.CN1C(=O)c2c(nn(Cc3ccc(S(C)(=O)=O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCCC12.Cc1ccc(Nc2c3c(nn2Cc2ccc(C)nc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.Cc1ccc(Nc2c3c(nn2Cc2cccnc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.Cc1ccc(Nc2c3c(nn2Cc2ccncc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccc(F)cc3)C(=O)N(C)C3=NC(C)(C)CN34)cc2)n1
InChIInChI=1S/C29H28FN7O.C29H27N7O2.C26H26N6O2.C25H26N6O3S.C24H25FN6O3S.C24H27N7O.2C23H25N7O.CH4/c1-18-6-5-7-23(31-18)20-10-8-19(9-11-20)16-37-25(32-22-14-12-21(30)13-15-22)24-26(34-37)36-17-29(2,3)33-28(36)35(4)27(24)38;1-34-28(38)25-26(30-20-7-3-2-4-8-20)35(33-27(25)36-23-11-5-10-22(23)32-29(34)36)17-18-13-15-19(16-14-18)21-9-6-12-24(37)31-21;1-16(33)18-13-11-17(12-14-18)15-31-23(27-19-7-4-3-5-8-19)22-24(29-31)32-21-10-6-9-20(21)28-26(32)30(2)25(22)34;1-29-24(32)21-22(26-17-7-4-3-5-8-17)30(15-16-11-13-18(14-12-16)35(2,33)34)28-23(21)31-20-10-6-9-19(20)27-25(29)31;1-24(2)14-30-21-19(22(32)29(3)23(30)27-24)20(26-17-9-7-16(25)8-10-17)31(28-21)13-15-5-11-18(12-6-15)35(4,33)34;1-15-6-10-18(11-7-15)26-20-19-21(28-31(20)13-17-9-8-16(2)25-12-17)30-14-24(3,4)27-23(30)29(5)22(19)32;1-15-5-7-17(8-6-15)25-19-18-20(27-30(19)13-16-9-11-24-12-10-16)29-14-23(2,3)26-22(29)28(4)21(18)31;1-15-7-9-17(10-8-15)25-19-18-20(27-30(19)13-16-6-5-11-24-12-16)29-14-23(2,3)26-22(29)28(4)21(18)31;/h5-15,32H,16-17H2,1-4H3;2-4,6-9,12-16,22-23,30H,5,10-11,17H2,1H3,(H,31,37);3-5,7-8,11-14,20-21,27,33H,1,6,9-10,15H2,2H3;3-5,7-8,11-14,19-20,26H,6,9-10,15H2,1-2H3;5-12,26H,13-14H2,1-4H3;6-12,26H,13-14H2,1-5H3;2*5-12,25H,13-14H2,1-4H3;1H4/t;22-,23+;20-,21+;19-,20?;;;;;/m.111...../s1
InChIKeyBJJMWUUBICYXHU-YJDAJWIVSA-N
MW3733.43 g/mol
LogP31.54
Rot. Bonds37

About (11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 157367662) has the molecular formula C204H213F2N53O14S2 and a molecular weight of 3733.43 g/mol. Its IUPAC name is (11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID157367662
Molecular FormulaC204H213F2N53O14S2
Molecular Weight3733.43 g/mol
Exact Mass3730.70
IUPAC Name(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESC.C=C(O)c1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cc1.CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(=O)[nH]4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(S(C)(=O)=O)cc3)c2Nc2ccc(F)cc2)N2CC(C)(C)N=C12.CN1C(=O)c2c(nn(Cc3ccc(S(C)(=O)=O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCCC12.Cc1ccc(Nc2c3c(nn2Cc2ccc(C)nc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.Cc1ccc(Nc2c3c(nn2Cc2cccnc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.Cc1ccc(Nc2c3c(nn2Cc2ccncc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccc(F)cc3)C(=O)N(C)C3=NC(C)(C)CN34)cc2)n1
InChIInChI=1S/C29H28FN7O.C29H27N7O2.C26H26N6O2.C25H26N6O3S.C24H25FN6O3S.C24H27N7O.2C23H25N7O.CH4/c1-18-6-5-7-23(31-18)20-10-8-19(9-11-20)16-37-25(32-22-14-12-21(30)13-15-22)24-26(34-37)36-17-29(2,3)33-28(36)35(4)27(24)38;1-34-28(38)25-26(30-20-7-3-2-4-8-20)35(33-27(25)36-23-11-5-10-22(23)32-29(34)36)17-18-13-15-19(16-14-18)21-9-6-12-24(37)31-21;1-16(33)18-13-11-17(12-14-18)15-31-23(27-19-7-4-3-5-8-19)22-24(29-31)32-21-10-6-9-20(21)28-26(32)30(2)25(22)34;1-29-24(32)21-22(26-17-7-4-3-5-8-17)30(15-16-11-13-18(14-12-16)35(2,33)34)28-23(21)31-20-10-6-9-19(20)27-25(29)31;1-24(2)14-30-21-19(22(32)29(3)23(30)27-24)20(26-17-9-7-16(25)8-10-17)31(28-21)13-15-5-11-18(12-6-15)35(4,33)34;1-15-6-10-18(11-7-15)26-20-19-21(28-31(20)13-17-9-8-16(2)25-12-17)30-14-24(3,4)27-23(30)29(5)22(19)32;1-15-5-7-17(8-6-15)25-19-18-20(27-30(19)13-16-9-11-24-12-10-16)29-14-23(2,3)26-22(29)28(4)21(18)31;1-15-7-9-17(10-8-15)25-19-18-20(27-30(19)13-16-6-5-11-24-12-16)29-14-23(2,3)26-22(29)28(4)21(18)31;/h5-15,32H,16-17H2,1-4H3;2-4,6-9,12-16,22-23,30H,5,10-11,17H2,1H3,(H,31,37);3-5,7-8,11-14,20-21,27,33H,1,6,9-10,15H2,2H3;3-5,7-8,11-14,19-20,26H,6,9-10,15H2,1-2H3;5-12,26H,13-14H2,1-4H3;6-12,26H,13-14H2,1-5H3;2*5-12,25H,13-14H2,1-4H3;1H4/t;22-,23+;20-,21+;19-,20?;;;;;/m.111...../s1
InChIKeyBJJMWUUBICYXHU-YJDAJWIVSA-N
XLogP31.54
TPSA699.01 Ų
H-Bond Donors10
H-Bond Acceptors58
Rotatable Bonds37
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003733.43
LogP ≤ 531.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1058

Analyze (11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one with MolForge

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What is the IUPAC name of (11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The IUPAC name of (11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 157367662) is (11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.
What is the SMILES notation for (11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The canonical SMILES for (11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is C.C=C(O)c1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cc1.CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(=O)[nH]4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(S(C)(=O)=O)cc3)c2Nc2ccc(F)cc2)N2CC(C)(C)N=C12.CN1C(=O)c2c(nn(Cc3ccc(S(C)(=O)=O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCCC12.Cc1ccc(Nc2c3c(nn2Cc2ccc(C)nc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.Cc1ccc(Nc2c3c(nn2Cc2cccnc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.Cc1ccc(Nc2c3c(nn2Cc2ccncc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccc(F)cc3)C(=O)N(C)C3=NC(C)(C)CN34)cc2)n1.
What is the InChIKey of (11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The InChIKey is BJJMWUUBICYXHU-YJDAJWIVSA-N. The full InChI is InChI=1S/C29H28FN7O.C29H27N7O2.C26H26N6O2.C25H26N6O3S.C24H25FN6O3S.C24H27N7O.2C23H25N7O.CH4/c1-18-6-5-7-23(31-18)20-10-8-19(9-11-20)16-37-25(32-22-14-12-21(30)13-15-22)24-26(34-37)36-17-29(2,3)33-28(36)35(4)27(24)38;1-34-28(38)25-26(30-20-7-3-2-4-8-20)35(33-27(25)36-23-11-5-10-22(23)32-29(34)36)17-18-13-15-19(16-14-18)21-9-6-12-24(37)31-21;1-16(33)18-13-11-17(12-14-18)15-31-23(27-19-7-4-3-5-8-19)22-24(29-31)32-21-10-6-9-20(21)28-26(32)30(2)25(22)34;1-29-24(32)21-22(26-17-7-4-3-5-8-17)30(15-16-11-13-18(14-12-16)35(2,33)34)28-23(21)31-20-10-6-9-19(20)27-25(29)31;1-24(2)14-30-21-19(22(32)29(3)23(30)27-24)20(26-17-9-7-16(25)8-10-17)31(28-21)13-15-5-11-18(12-6-15)35(4,33)34;1-15-6-10-18(11-7-15)26-20-19-21(28-31(20)13-17-9-8-16(2)25-12-17)30-14-24(3,4)27-23(30)29(5)22(19)32;1-15-5-7-17(8-6-15)25-19-18-20(27-30(19)13-16-9-11-24-12-10-16)29-14-23(2,3)26-22(29)28(4)21(18)31;1-15-7-9-17(10-8-15)25-19-18-20(27-30(19)13-16-6-5-11-24-12-16)29-14-23(2,3)26-22(29)28(4)21(18)31;/h5-15,32H,16-17H2,1-4H3;2-4,6-9,12-16,22-23,30H,5,10-11,17H2,1H3,(H,31,37);3-5,7-8,11-14,20-21,27,33H,1,6,9-10,15H2,2H3;3-5,7-8,11-14,19-20,26H,6,9-10,15H2,1-2H3;5-12,26H,13-14H2,1-4H3;6-12,26H,13-14H2,1-5H3;2*5-12,25H,13-14H2,1-4H3;1H4/t;22-,23+;20-,21+;19-,20?;;;;;/m.111...../s1.
What are the key properties of (11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
(11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 3733.43 g/mol, XLogP of 31.54, 37 rotatable bonds, 10 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R)-5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;methane;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-(pyridin-4-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 157367662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).