5-ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-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;8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-5-propyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C101H114N24O4S — CID 160673009

About 5-ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-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;8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-5-propyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

5-ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-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;8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-5-propyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 160673009) has the molecular formula C101H114N24O4S and a molecular weight of 1760.25 g/mol. Its IUPAC name is 5-ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-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;8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-5-propyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: 5-ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-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;8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-5-propyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
• PubChem CID: 160673009
• Molecular Formula: C101H114N24O4S
• Molecular Weight: 1760.25 g/mol
• Exact Mass: 1758.92
• IUPAC Name: 5-ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-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;8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-5-propyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
• SMILES: CCCc1c2c(nn1Cc1ccc(-c3ccc(C)cn3)cc1)N1CC(C)(C)N=C1N(C)C2=O.CCSc1c2c(nn1Cc1ccc(-c3ccc(C)cn3)cc1)N1CC(C)(C)N=C1N(C)C2=O.CCc1c2c(nn1Cc1ccc(-c3ccc(C)cn3)cc1)N1CC(C)(C)N=C1N(C)C2=O.CCc1c2c(nn1Cc1ccc(-c3cccc(C)n3)cc1)N1CC(C)(C)N=C1N(C)C2=O
• InChI: InChI=1S/C26H30N6O.C25H28N6OS.2C25H28N6O/c1-6-7-21-22-23(31-16-26(3,4)28-25(31)30(5)24(22)33)29-32(21)15-18-9-11-19(12-10-18)20-13-8-17(2)14-27-20;1-6-33-23-20-21(30-15-25(3,4)27-24(30)29(5)22(20)32)28-31(23)14-17-8-10-18(11-9-17)19-12-7-16(2)13-26-19;1-6-20-21-22(30-15-25(3,4)27-24(30)29(5)23(21)32)28-31(20)14-17-8-10-18(11-9-17)19-12-7-16(2)13-26-19;1-6-20-21-22(30-15-25(3,4)27-24(30)29(5)23(21)32)28-31(20)14-17-10-12-18(13-11-17)19-9-7-8-16(2)26-19/h8-14H,6-7,15-16H2,1-5H3;7-13H,6,14-15H2,1-5H3;2*7-13H,6,14-15H2,1-5H3
• InChIKey: RNEFFNCYKAMUTQ-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 266.48 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.25
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-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;8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-5-propyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The IUPAC name of 5-ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-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;8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-5-propyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 160673009) is 5-ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-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;8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-5-propyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

What is the SMILES notation for 5-ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-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;8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-5-propyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The canonical SMILES for 5-ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-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;8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-5-propyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CCCc1c2c(nn1Cc1ccc(-c3ccc(C)cn3)cc1)N1CC(C)(C)N=C1N(C)C2=O.CCSc1c2c(nn1Cc1ccc(-c3ccc(C)cn3)cc1)N1CC(C)(C)N=C1N(C)C2=O.CCc1c2c(nn1Cc1ccc(-c3ccc(C)cn3)cc1)N1CC(C)(C)N=C1N(C)C2=O.CCc1c2c(nn1Cc1ccc(-c3cccc(C)n3)cc1)N1CC(C)(C)N=C1N(C)C2=O.

What is the InChIKey of 5-ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-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;8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-5-propyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The InChIKey is RNEFFNCYKAMUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O.C25H28N6OS.2C25H28N6O/c1-6-7-21-22-23(31-16-26(3,4)28-25(31)30(5)24(22)33)29-32(21)15-18-9-11-19(12-10-18)20-13-8-17(2)14-27-20;1-6-33-23-20-21(30-15-25(3,4)27-24(30)29(5)22(20)32)28-31(23)14-17-8-10-18(11-9-17)19-12-7-16(2)13-26-19;1-6-20-21-22(30-15-25(3,4)27-24(30)29(5)23(21)32)28-31(20)14-17-8-10-18(11-9-17)19-12-7-16(2)13-26-19;1-6-20-21-22(30-15-25(3,4)27-24(30)29(5)23(21)32)28-31(20)14-17-10-12-18(13-11-17)19-9-7-8-16(2)26-19/h8-14H,6-7,15-16H2,1-5H3;7-13H,6,14-15H2,1-5H3;2*7-13H,6,14-15H2,1-5H3.

What are the key properties of 5-ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-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;8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-5-propyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

5-ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-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;8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-5-propyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 1760.25 g/mol, XLogP of 16.56, 18 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethylsulfanyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-ethyl-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;8,11,11-trimethyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-5-propyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 160673009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).