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

C25H28N6OS — CID 90277020

IUPAC5-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
SMILESCCSc1c2c(nn1Cc1ccc(-c3ccc(C)cn3)cc1)N1CC(C)(C)N=C1N(C)C2=O
InChIInChI=1S/C25H28N6OS/c1-6-33-23-20-21(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/h7-13H,6,14-15H2,1-5H3
InChIKeyDVLYZSGYMGQQAA-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.45
Rot. Bonds5

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-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 (PubChem CID 90277020) has the molecular formula C25H28N6OS and a molecular weight of 460.61 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.

Molecular Properties

Compound Name5-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
PubChem CID90277020
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name5-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
SMILESCCSc1c2c(nn1Cc1ccc(-c3ccc(C)cn3)cc1)N1CC(C)(C)N=C1N(C)C2=O
InChIInChI=1S/C25H28N6OS/c1-6-33-23-20-21(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/h7-13H,6,14-15H2,1-5H3
InChIKeyDVLYZSGYMGQQAA-UHFFFAOYSA-N
XLogP4.45
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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?
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 (CID 90277020) 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.
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?
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 is CCSc1c2c(nn1Cc1ccc(-c3ccc(C)cn3)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?
The InChIKey is DVLYZSGYMGQQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-6-33-23-20-21(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/h7-13H,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-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 has a molecular weight of 460.61 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 90277020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).