(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,15S)-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;(2S,6R,11Z)-11-[anilino-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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

C126H131N33O9S — CID 167627045

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,15S)-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;(2S,6R,11Z)-11-[anilino-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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,15S)-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;(2S,6R,11Z)-11-[anilino-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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 167627045) has the molecular formula C126H131N33O9S and a molecular weight of 2283.72 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,15S)-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;(2S,6R,11Z)-11-[anilino-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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,15S)-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;(2S,6R,11Z)-11-[anilino-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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: 167627045
• Molecular Formula: C126H131N33O9S
• Molecular Weight: 2283.72 g/mol
• Exact Mass: 2282.05
• 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,15S)-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;(2S,6R,11Z)-11-[anilino-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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
• SMILES: C=C(O)c1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cc1.CN1C(=O)c2c(nn(Cc3ccc(S(C)(=O)=O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.Cc1ccc(Nc2c3c(nn2Cc2cccnc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.Cc1ccc(Nc2c3c(nn2Cc2ccncc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.[H]/N=c1/c(=C(\NCc2ccc(-c3cccc(=O)[nH]3)cc2)Nc2ccccc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2
• InChI: InChI=1S/C29H29N7O2.C26H26N6O2.C25H26N6O3S.2C23H25N7O/c1-35-28(38)25(26(30)36-23-11-5-10-22(23)34-29(35)36)27(32-20-7-3-2-4-8-20)31-17-18-13-15-19(16-14-18)21-9-6-12-24(37)33-21;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;1-15-5-7-17(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/h2-4,6-9,12-16,22-23,30-32H,5,10-11,17H2,1H3,(H,33,37);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;2*5-12,25H,13-14H2,1-4H3/b27-25-,30-26-;;;;/t22-,23+;20-,21+;19-,20+;;/m111../s1
• InChIKey: NGIZWAVKUOJYMS-QZRAGKKASA-N
• XLogP: 16.20
• TPSA: 463.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2283.72
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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,15S)-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;(2S,6R,11Z)-11-[anilino-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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,15S)-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;(2S,6R,11Z)-11-[anilino-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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 167627045) 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,15S)-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;(2S,6R,11Z)-11-[anilino-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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,15S)-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;(2S,6R,11Z)-11-[anilino-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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,15S)-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;(2S,6R,11Z)-11-[anilino-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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(O)c1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cc1.CN1C(=O)c2c(nn(Cc3ccc(S(C)(=O)=O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.Cc1ccc(Nc2c3c(nn2Cc2cccnc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.Cc1ccc(Nc2c3c(nn2Cc2ccncc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.[H]/N=c1/c(=C(\NCc2ccc(-c3cccc(=O)[nH]3)cc2)Nc2ccccc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2.

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,15S)-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;(2S,6R,11Z)-11-[anilino-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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 NGIZWAVKUOJYMS-QZRAGKKASA-N. The full InChI is InChI=1S/C29H29N7O2.C26H26N6O2.C25H26N6O3S.2C23H25N7O/c1-35-28(38)25(26(30)36-23-11-5-10-22(23)34-29(35)36)27(32-20-7-3-2-4-8-20)31-17-18-13-15-19(16-14-18)21-9-6-12-24(37)33-21;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;1-15-5-7-17(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/h2-4,6-9,12-16,22-23,30-32H,5,10-11,17H2,1H3,(H,33,37);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;2*5-12,25H,13-14H2,1-4H3/b27-25-,30-26-;;;;/t22-,23+;20-,21+;19-,20+;;/m111../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,15S)-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;(2S,6R,11Z)-11-[anilino-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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,15S)-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;(2S,6R,11Z)-11-[anilino-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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 2283.72 g/mol, XLogP of 16.20, 24 rotatable bonds, 9 hydrogen bond donors, and 37 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,15S)-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;(2S,6R,11Z)-11-[anilino-[[4-(6-oxo-1H-pyridin-2-yl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-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 167627045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).