(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;4-benzyl-8,11,11-trimethyl-5-(4-methylanilino)-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-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C99H107N25O7S — CID 163582272

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;4-benzyl-8,11,11-trimethyl-5-(4-methylanilino)-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-(pyridin-3-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;4-benzyl-8,11,11-trimethyl-5-(4-methylanilino)-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-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 163582272) has the molecular formula C99H107N25O7S and a molecular weight of 1791.18 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;4-benzyl-8,11,11-trimethyl-5-(4-methylanilino)-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-(pyridin-3-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;4-benzyl-8,11,11-trimethyl-5-(4-methylanilino)-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-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
• PubChem CID: 163582272
• Molecular Formula: C99H107N25O7S
• Molecular Weight: 1791.18 g/mol
• Exact Mass: 1789.85
• 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;4-benzyl-8,11,11-trimethyl-5-(4-methylanilino)-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-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
• SMILES: 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(S(C)(=O)=O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.Cc1ccc(Nc2c3c(nn2Cc2ccccc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.Cc1ccc(Nc2c3c(nn2Cc2cccnc2)N2CC(C)(C)N=C2N(C)C3=O)cc1
• InChI: InChI=1S/C26H26N6O2.C25H26N6O3S.C24H26N6O.C23H25N7O.CH4/c1-16(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;1-16-10-12-18(13-11-16)25-20-19-21(27-30(20)14-17-8-6-5-7-9-17)29-15-24(2,3)26-23(29)28(4)22(19)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;/h3-5,7-8,11-14,20-21,27,33H,1,6,9-10,15H2,2H3;3-5,7-8,11-14,19-20,26H,6,9-10,15H2,1-2H3;5-13,25H,14-15H2,1-4H3;5-12,25H,13-14H2,1-4H3;1H4/t20-,21+;19-,20+;;;/m11.../s1
• InChIKey: GINZHJAAYZSDHS-IYCVODCTSA-N
• XLogP: 15.73
• TPSA: 330.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1791.18
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

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;4-benzyl-8,11,11-trimethyl-5-(4-methylanilino)-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-(pyridin-3-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;4-benzyl-8,11,11-trimethyl-5-(4-methylanilino)-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-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 163582272) 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;4-benzyl-8,11,11-trimethyl-5-(4-methylanilino)-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-(pyridin-3-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;4-benzyl-8,11,11-trimethyl-5-(4-methylanilino)-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-(pyridin-3-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;4-benzyl-8,11,11-trimethyl-5-(4-methylanilino)-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-(pyridin-3-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(S(C)(=O)=O)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.Cc1ccc(Nc2c3c(nn2Cc2ccccc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.Cc1ccc(Nc2c3c(nn2Cc2cccnc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.

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;4-benzyl-8,11,11-trimethyl-5-(4-methylanilino)-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-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The InChIKey is GINZHJAAYZSDHS-IYCVODCTSA-N. The full InChI is InChI=1S/C26H26N6O2.C25H26N6O3S.C24H26N6O.C23H25N7O.CH4/c1-16(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;1-16-10-12-18(13-11-16)25-20-19-21(27-30(20)14-17-8-6-5-7-9-17)29-15-24(2,3)26-23(29)28(4)22(19)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;/h3-5,7-8,11-14,20-21,27,33H,1,6,9-10,15H2,2H3;3-5,7-8,11-14,19-20,26H,6,9-10,15H2,1-2H3;5-13,25H,14-15H2,1-4H3;5-12,25H,13-14H2,1-4H3;1H4/t20-,21+;19-,20+;;;/m11.../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;4-benzyl-8,11,11-trimethyl-5-(4-methylanilino)-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-(pyridin-3-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;4-benzyl-8,11,11-trimethyl-5-(4-methylanilino)-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-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 1791.18 g/mol, XLogP of 15.73, 18 rotatable bonds, 5 hydrogen bond donors, and 28 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;4-benzyl-8,11,11-trimethyl-5-(4-methylanilino)-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-(pyridin-3-ylmethyl)-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 163582272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).