(11R,15S)-5-anilino-4-[[4-(6-chloro-4-methyl-2-pyridinyl)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-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-fluoroanilino)-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-(4-hydroxyanilino)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C115H109ClF3N27O5 — CID 157056088

About (11R,15S)-5-anilino-4-[[4-(6-chloro-4-methyl-2-pyridinyl)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-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-fluoroanilino)-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-(4-hydroxyanilino)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]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-4-[[4-(6-chloro-4-methyl-2-pyridinyl)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-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-fluoroanilino)-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-(4-hydroxyanilino)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 157056088) has the molecular formula C115H109ClF3N27O5 and a molecular weight of 2041.77 g/mol. Its IUPAC name is (11R,15S)-5-anilino-4-[[4-(6-chloro-4-methyl-2-pyridinyl)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-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-fluoroanilino)-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-(4-hydroxyanilino)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: (11R,15S)-5-anilino-4-[[4-(6-chloro-4-methyl-2-pyridinyl)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-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-fluoroanilino)-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-(4-hydroxyanilino)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• PubChem CID: 157056088
• Molecular Formula: C115H109ClF3N27O5
• Molecular Weight: 2041.77 g/mol
• Exact Mass: 2039.87
• IUPAC Name: (11R,15S)-5-anilino-4-[[4-(6-chloro-4-methyl-2-pyridinyl)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-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-fluoroanilino)-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-(4-hydroxyanilino)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• SMILES: CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(C(C)(F)F)cc3)c2Nc2ccc(F)cc2)N2C1=N[C@@H]1CCC[C@@H]12.Cc1cc(Cl)nc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)c1.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccc(O)cc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)n1
• InChI: InChI=1S/C30H28ClN7O.C30H29N7O2.C29H27N7O.C26H25F3N6O/c1-18-15-23(33-25(31)16-18)20-13-11-19(12-14-20)17-37-27(32-21-7-4-3-5-8-21)26-28(35-37)38-24-10-6-9-22(24)34-30(38)36(2)29(26)39;1-18-5-3-6-23(31-18)20-11-9-19(10-12-20)17-36-27(32-21-13-15-22(38)16-14-21)26-28(34-36)37-25-8-4-7-24(25)33-30(37)35(2)29(26)39;1-34-28(37)25-26(31-21-8-3-2-4-9-21)35(33-27(25)36-24-12-7-11-23(24)32-29(34)36)18-19-13-15-20(16-14-19)22-10-5-6-17-30-22;1-26(28,29)16-8-6-15(7-9-16)14-34-22(30-18-12-10-17(27)11-13-18)21-23(32-34)35-20-5-3-4-19(20)31-25(35)33(2)24(21)36/h3-5,7-8,11-16,22,24,32H,6,9-10,17H2,1-2H3;3,5-6,9-16,24-25,32,38H,4,7-8,17H2,1-2H3;2-6,8-10,13-17,23-24,31H,7,11-12,18H2,1H3;6-13,19-20,30H,3-5,14H2,1-2H3/t22-,24+;24-,25+;23-,24+;19-,20+/m1111/s1
• InChIKey: AATRULGDIOPWOU-LBKKVZALSA-N
• XLogP: 20.84
• TPSA: 321.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2041.77
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-4-[[4-(6-chloro-4-methyl-2-pyridinyl)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-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-fluoroanilino)-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-(4-hydroxyanilino)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The IUPAC name of (11R,15S)-5-anilino-4-[[4-(6-chloro-4-methyl-2-pyridinyl)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-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-fluoroanilino)-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-(4-hydroxyanilino)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 157056088) is (11R,15S)-5-anilino-4-[[4-(6-chloro-4-methyl-2-pyridinyl)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-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-fluoroanilino)-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-(4-hydroxyanilino)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

What is the SMILES notation for (11R,15S)-5-anilino-4-[[4-(6-chloro-4-methyl-2-pyridinyl)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-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-fluoroanilino)-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-(4-hydroxyanilino)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The canonical SMILES for (11R,15S)-5-anilino-4-[[4-(6-chloro-4-methyl-2-pyridinyl)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-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-fluoroanilino)-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-(4-hydroxyanilino)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(C(C)(F)F)cc3)c2Nc2ccc(F)cc2)N2C1=N[C@@H]1CCC[C@@H]12.Cc1cc(Cl)nc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)c1.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccc(O)cc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)n1.

What is the InChIKey of (11R,15S)-5-anilino-4-[[4-(6-chloro-4-methyl-2-pyridinyl)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-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-fluoroanilino)-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-(4-hydroxyanilino)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The InChIKey is AATRULGDIOPWOU-LBKKVZALSA-N. The full InChI is InChI=1S/C30H28ClN7O.C30H29N7O2.C29H27N7O.C26H25F3N6O/c1-18-15-23(33-25(31)16-18)20-13-11-19(12-14-20)17-37-27(32-21-7-4-3-5-8-21)26-28(35-37)38-24-10-6-9-22(24)34-30(38)36(2)29(26)39;1-18-5-3-6-23(31-18)20-11-9-19(10-12-20)17-36-27(32-21-13-15-22(38)16-14-21)26-28(34-36)37-25-8-4-7-24(25)33-30(37)35(2)29(26)39;1-34-28(37)25-26(31-21-8-3-2-4-9-21)35(33-27(25)36-24-12-7-11-23(24)32-29(34)36)18-19-13-15-20(16-14-19)22-10-5-6-17-30-22;1-26(28,29)16-8-6-15(7-9-16)14-34-22(30-18-12-10-17(27)11-13-18)21-23(32-34)35-20-5-3-4-19(20)31-25(35)33(2)24(21)36/h3-5,7-8,11-16,22,24,32H,6,9-10,17H2,1-2H3;3,5-6,9-16,24-25,32,38H,4,7-8,17H2,1-2H3;2-6,8-10,13-17,23-24,31H,7,11-12,18H2,1H3;6-13,19-20,30H,3-5,14H2,1-2H3/t22-,24+;24-,25+;23-,24+;19-,20+/m1111/s1.

What are the key properties of (11R,15S)-5-anilino-4-[[4-(6-chloro-4-methyl-2-pyridinyl)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-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-fluoroanilino)-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-(4-hydroxyanilino)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]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-4-[[4-(6-chloro-4-methyl-2-pyridinyl)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-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-fluoroanilino)-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-(4-hydroxyanilino)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 2041.77 g/mol, XLogP of 20.84, 20 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-(6-chloro-4-methyl-2-pyridinyl)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-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-(4-fluoroanilino)-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-(4-hydroxyanilino)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 157056088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).