(11R,15S)-5-(benzenesulfinyl)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C112H104FN25O5S4 — CID 158287238

About (11R,15S)-5-(benzenesulfinyl)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

(11R,15S)-5-(benzenesulfinyl)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 158287238) has the molecular formula C112H104FN25O5S4 and a molecular weight of 2027.50 g/mol. Its IUPAC name is (11R,15S)-5-(benzenesulfinyl)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-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-(benzenesulfinyl)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• PubChem CID: 158287238
• Molecular Formula: C112H104FN25O5S4
• Molecular Weight: 2027.50 g/mol
• Exact Mass: 2025.75
• IUPAC Name: (11R,15S)-5-(benzenesulfinyl)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• SMILES: CSc1c2c(=O)nc3n(c2nn1Cc1ccc(-c2cccc(F)n2)cc1)[C@H]1CCC[C@H]1N3.Cc1cccc(-c2ccc(Cn3nc4c(c3S(=O)c3ccccc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)n1.Cc1cccc(-c2ccc(Cn3nc4c(c3Sc3ccccc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)n1.Cc1cccc(-c2ccc(Cn3nc4c(c3Sc3ccccn3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)n1
• InChI: InChI=1S/C30H28N6O2S.C30H28N6OS.C29H27N7OS.C23H21FN6OS/c1-19-8-6-11-23(31-19)21-16-14-20(15-17-21)18-35-29(39(38)22-9-4-3-5-10-22)26-27(33-35)36-25-13-7-12-24(25)32-30(36)34(2)28(26)37;1-19-8-6-11-23(31-19)21-16-14-20(15-17-21)18-35-29(38-22-9-4-3-5-10-22)26-27(33-35)36-25-13-7-12-24(25)32-30(36)34(2)28(26)37;1-18-7-5-8-21(31-18)20-14-12-19(13-15-20)17-35-28(38-24-11-3-4-16-30-24)25-26(33-35)36-23-10-6-9-22(23)32-29(36)34(2)27(25)37;1-32-22-19-20(30-17-6-2-5-16(17)26-23(30)27-21(19)31)28-29(22)12-13-8-10-14(11-9-13)15-4-3-7-18(24)25-15/h3-6,8-11,14-17,24-25H,7,12-13,18H2,1-2H3;3-6,8-11,14-17,24-25H,7,12-13,18H2,1-2H3;3-5,7-8,11-16,22-23H,6,9-10,17H2,1-2H3;3-4,7-11,16-17H,2,5-6,12H2,1H3,(H,26,27,31)/t24-,25+,39?;24-,25+;22-,23+;16-,17+/m1111/s1
• InChIKey: GKXRPRCWZRETSN-CPDREORHSA-N
• XLogP: 19.40
• TPSA: 307.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2027.50
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-(benzenesulfinyl)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-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-(benzenesulfinyl)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 158287238) is (11R,15S)-5-(benzenesulfinyl)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-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-(benzenesulfinyl)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-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-(benzenesulfinyl)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CSc1c2c(=O)nc3n(c2nn1Cc1ccc(-c2cccc(F)n2)cc1)[C@H]1CCC[C@H]1N3.Cc1cccc(-c2ccc(Cn3nc4c(c3S(=O)c3ccccc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)n1.Cc1cccc(-c2ccc(Cn3nc4c(c3Sc3ccccc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)n1.Cc1cccc(-c2ccc(Cn3nc4c(c3Sc3ccccn3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)n1.

What is the InChIKey of (11R,15S)-5-(benzenesulfinyl)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The InChIKey is GKXRPRCWZRETSN-CPDREORHSA-N. The full InChI is InChI=1S/C30H28N6O2S.C30H28N6OS.C29H27N7OS.C23H21FN6OS/c1-19-8-6-11-23(31-19)21-16-14-20(15-17-21)18-35-29(39(38)22-9-4-3-5-10-22)26-27(33-35)36-25-13-7-12-24(25)32-30(36)34(2)28(26)37;1-19-8-6-11-23(31-19)21-16-14-20(15-17-21)18-35-29(38-22-9-4-3-5-10-22)26-27(33-35)36-25-13-7-12-24(25)32-30(36)34(2)28(26)37;1-18-7-5-8-21(31-18)20-14-12-19(13-15-20)17-35-28(38-24-11-3-4-16-30-24)25-26(33-35)36-23-10-6-9-22(23)32-29(36)34(2)27(25)37;1-32-22-19-20(30-17-6-2-5-16(17)26-23(30)27-21(19)31)28-29(22)12-13-8-10-14(11-9-13)15-4-3-7-18(24)25-15/h3-6,8-11,14-17,24-25H,7,12-13,18H2,1-2H3;3-6,8-11,14-17,24-25H,7,12-13,18H2,1-2H3;3-5,7-8,11-16,22-23H,6,9-10,17H2,1-2H3;3-4,7-11,16-17H,2,5-6,12H2,1H3,(H,26,27,31)/t24-,25+,39?;24-,25+;22-,23+;16-,17+/m1111/s1.

What are the key properties of (11R,15S)-5-(benzenesulfinyl)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

(11R,15S)-5-(benzenesulfinyl)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-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 2027.50 g/mol, XLogP of 19.40, 19 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-5-(benzenesulfinyl)-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)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-pyridin-2-ylsulfanyl-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 158287238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).