N-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide

C26H31N3O5S — CID 139549556

IUPACN-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)ccc2OC23CC4CC(C2)C(C)(O)C(C4)C3)c2cc[nH]c2c1=O
InChIInChI=1S/C26H31N3O5S/c1-25(31)16-8-15-9-17(25)13-26(11-15,12-16)34-22-5-4-18(28-35(3,32)33)10-20(22)21-14-29(2)24(30)23-19(21)6-7-27-23/h4-7,10,14-17,27-28,31H,8-9,11-13H2,1-3H3
InChIKeyUYTGXHWGFMKIDL-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.61
Rot. Bonds5

About N-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide

N-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide (PubChem CID 139549556) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
PubChem CID139549556
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC NameN-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)ccc2OC23CC4CC(C2)C(C)(O)C(C4)C3)c2cc[nH]c2c1=O
InChIInChI=1S/C26H31N3O5S/c1-25(31)16-8-15-9-17(25)13-26(11-15,12-16)34-22-5-4-18(28-35(3,32)33)10-20(22)21-14-29(2)24(30)23-19(21)6-7-27-23/h4-7,10,14-17,27-28,31H,8-9,11-13H2,1-3H3
InChIKeyUYTGXHWGFMKIDL-UHFFFAOYSA-N
XLogP3.61
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 139550111
N-[4-(1-adamantylamino)-3-[7-oxo-6-(trideuteriomethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methanesulfonamide
CID 153346891
4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549668
N-[4-(4,4-difluorocyclohexyl)oxy-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 71617461
[3-[2-[4-(methanesulfonamido)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]ethyl]-9-bicyclo[3.3.1]nonanyl] dihydrogen phosphate
CID 139549735
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-[(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
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
N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxolan-3-yloxy)phenyl]propane-1-sulfonamide
CID 71617106
N-[4-(4-methylcyclohepta-1,3,6-trien-1-yl)oxy-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide
CID 174321687
4-[5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 71617223
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide?
The IUPAC name of 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) is N-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide is Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OC23CC4CC(C2)C(C)(O)C(C4)C3)c2cc[nH]c2c1=O.
What is the InChIKey of N-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide?
The InChIKey is UYTGXHWGFMKIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-25(31)16-8-15-9-17(25)13-26(11-15,12-16)34-22-5-4-18(28-35(3,32)33)10-20(22)21-14-29(2)24(30)23-19(21)6-7-27-23/h4-7,10,14-17,27-28,31H,8-9,11-13H2,1-3H3.
What are the key properties of N-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide?
N-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide has a molecular weight of 497.62 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 139549556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).