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

C50H55FN12O2S2 — CID 162125271

IUPAC5-ethylsulfanyl-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;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCC(C)Sc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1CC(C)(C)N=C1N(C)C2=O.CCSc1c2c(nn1Cc1ccc(-c3cccc(C)n3)cc1)N1CC(C)(C)N=C1N(C)C2=O
InChIInChI=1S/C25H27FN6OS.C25H28N6OS/c1-15(2)34-23-20-21(31-14-25(3,4)28-24(31)30(5)22(20)33)29-32(23)13-16-9-11-17(12-10-16)18-7-6-8-19(26)27-18;1-6-33-23-20-21(30-15-25(3,4)27-24(30)29(5)22(20)32)28-31(23)14-17-10-12-18(13-11-17)19-9-7-8-16(2)26-19/h6-12,15H,13-14H2,1-5H3;7-13H,6,14-15H2,1-5H3
InChIKeyZHYAVUUSZJPAJC-UHFFFAOYSA-N
MW939.20 g/mol
LogP9.13
Rot. Bonds10

About 5-ethylsulfanyl-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;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-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-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 162125271) has the molecular formula C50H55FN12O2S2 and a molecular weight of 939.20 g/mol. Its IUPAC name is 5-ethylsulfanyl-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;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-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-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID162125271
Molecular FormulaC50H55FN12O2S2
Molecular Weight939.20 g/mol
Exact Mass938.40
IUPAC Name5-ethylsulfanyl-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;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCC(C)Sc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1CC(C)(C)N=C1N(C)C2=O.CCSc1c2c(nn1Cc1ccc(-c3cccc(C)n3)cc1)N1CC(C)(C)N=C1N(C)C2=O
InChIInChI=1S/C25H27FN6OS.C25H28N6OS/c1-15(2)34-23-20-21(31-14-25(3,4)28-24(31)30(5)22(20)33)29-32(23)13-16-9-11-17(12-10-16)18-7-6-8-19(26)27-18;1-6-33-23-20-21(30-15-25(3,4)27-24(30)29(5)22(20)32)28-31(23)14-17-10-12-18(13-11-17)19-9-7-8-16(2)26-19/h6-12,15H,13-14H2,1-5H3;7-13H,6,14-15H2,1-5H3
InChIKeyZHYAVUUSZJPAJC-UHFFFAOYSA-N
XLogP9.13
TPSA133.24 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.20
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-ethylsulfanyl-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;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one with MolForge

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Launch Full Analysis

Related Compounds

(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 58456655
US10561656, Example 2
CID 71114269
US10561656, Example 3-B
CID 71114387
3-(Ethylthio)-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-7,8-dihydro-5,7,7-trimethyl-2H-imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(5H)-one
CID 71114389
US10561656, Example 3
CID 71114394
US10561656, Example 3-A
CID 71114599
(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-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 46238966
(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(S)-methylsulfinyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 46239061
(6aR,9aS)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-(methylsulfonyl)-2-(4-(6-fluoropyridin-2-yl)benzyl)-cyclopent[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one
CID 46239062
(6aR,9aS)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-(phenylsulfinyl)-2-(4-(6-fluoropyridin-2-yl)benzyl)-cyclopent[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one
CID 58456640
(6aR,9aS)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-(methylthio)-2-(4-(6-fluoropyridin-2-yl)benzyl)-cyclopent [4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one
CID 58456641
(6aR,9aS)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-((R)-methylsulfinyl)-2-(4-(6-fluoropyridin-2-yl)benzyl)-cyclopent[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one
CID 58456653

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-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;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-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-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 162125271) is 5-ethylsulfanyl-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;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-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-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-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-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CC(C)Sc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1CC(C)(C)N=C1N(C)C2=O.CCSc1c2c(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-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The InChIKey is ZHYAVUUSZJPAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6OS.C25H28N6OS/c1-15(2)34-23-20-21(31-14-25(3,4)28-24(31)30(5)22(20)33)29-32(23)13-16-9-11-17(12-10-16)18-7-6-8-19(26)27-18;1-6-33-23-20-21(30-15-25(3,4)27-24(30)29(5)22(20)32)28-31(23)14-17-10-12-18(13-11-17)19-9-7-8-16(2)26-19/h6-12,15H,13-14H2,1-5H3;7-13H,6,14-15H2,1-5H3.
What are the key properties of 5-ethylsulfanyl-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;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-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-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 939.20 g/mol, XLogP of 9.13, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-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;4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 162125271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).