6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C26H26N2O3S — CID 139549908

IUPAC6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCSc1ccc(OC23CC4CC5C(=O)C(C2)C5(C4)C3)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C26H26N2O3S/c1-28-12-18(16-5-6-27-22(16)24(28)30)17-8-15(32-2)3-4-21(17)31-25-9-14-7-19-23(29)20(11-25)26(19,10-14)13-25/h3-6,8,12,14,19-20,27H,7,9-11,13H2,1-2H3
InChIKeyZCHOMMQMUFDLRC-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.78
Rot. Bonds4

About 6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 139549908) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID139549908
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCSc1ccc(OC23CC4CC5C(=O)C(C2)C5(C4)C3)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C26H26N2O3S/c1-28-12-18(16-5-6-27-22(16)24(28)30)17-8-15(32-2)3-4-21(17)31-25-9-14-7-19-23(29)20(11-25)26(19,10-14)13-25/h3-6,8,12,14,19-20,27H,7,9-11,13H2,1-2H3
InChIKeyZCHOMMQMUFDLRC-UHFFFAOYSA-N
XLogP4.78
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Related Compounds

4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549640
4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549468
4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549668
4-[2-(cyclooctylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226805
4-[2-(cycloheptylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226830
6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227185
N-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 139549556
4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226795
4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549498
4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139550478
4-methyl-8-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfanylspiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one
CID 154969186
4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227160

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 139549908) is 6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is CSc1ccc(OC23CC4CC5C(=O)C(C2)C5(C4)C3)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of 6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is ZCHOMMQMUFDLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-28-12-18(16-5-6-27-22(16)24(28)30)17-8-15(32-2)3-4-21(17)31-25-9-14-7-19-23(29)20(11-25)26(19,10-14)13-25/h3-6,8,12,14,19-20,27H,7,9-11,13H2,1-2H3.
What are the key properties of 6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 446.57 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[5-methylsulfanyl-2-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 139549908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).