4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C26H32N2O2S — CID 139549640

IUPAC4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCSc1ccc(OC2(C)CC3CC(C)CC(C3)C2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C26H32N2O2S/c1-16-9-17-11-18(10-16)14-26(2,13-17)30-23-6-5-19(31-4)12-21(23)22-15-28(3)25(29)24-20(22)7-8-27-24/h5-8,12,15-18,27H,9-11,13-14H2,1-4H3
InChIKeyZIPUJYCOLAIYLA-UHFFFAOYSA-N
MW436.62 g/mol
LogP6.24
Rot. Bonds4

About 4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 139549640) has the molecular formula C26H32N2O2S and a molecular weight of 436.62 g/mol. Its IUPAC name is 4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID139549640
Molecular FormulaC26H32N2O2S
Molecular Weight436.62 g/mol
Exact Mass436.22
IUPAC Name4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCSc1ccc(OC2(C)CC3CC(C)CC(C3)C2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C26H32N2O2S/c1-16-9-17-11-18(10-16)14-26(2,13-17)30-23-6-5-19(31-4)12-21(23)22-15-28(3)25(29)24-20(22)7-8-27-24/h5-8,12,15-18,27H,9-11,13-14H2,1-4H3
InChIKeyZIPUJYCOLAIYLA-UHFFFAOYSA-N
XLogP6.24
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Related Compounds

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
4-[2-(2-adamantylamino)-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549468
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
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
6-methyl-4-[5-methylsulfanyl-2-(spiro[2.5]octan-6-ylamino)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227185
4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549668
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-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226795
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
N-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 139550111

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 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) is 4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is CSc1ccc(OC2(C)CC3CC(C)CC(C3)C2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of 4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is ZIPUJYCOLAIYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2S/c1-16-9-17-11-18(10-16)14-26(2,13-17)30-23-6-5-19(31-4)12-21(23)22-15-28(3)25(29)24-20(22)7-8-27-24/h5-8,12,15-18,27H,9-11,13-14H2,1-4H3.
What are the key properties of 4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 436.62 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 139549640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).