4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C26H30N2O5S — CID 139549668

IUPAC4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OC23CC4CC(C2)C(CO)C(C4)C3)c2cc[nH]c2c1=O
InChIInChI=1S/C26H30N2O5S/c1-28-13-21(19-5-6-27-24(19)25(28)30)20-9-18(34(2,31)32)3-4-23(20)33-26-10-15-7-16(11-26)22(14-29)17(8-15)12-26/h3-6,9,13,15-17,22,27,29H,7-8,10-12,14H2,1-2H3
InChIKeyUUTMDTLKRPREAM-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.50
Rot. Bonds5

About 4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 139549668) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is 4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID139549668
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Name4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OC23CC4CC(C2)C(CO)C(C4)C3)c2cc[nH]c2c1=O
InChIInChI=1S/C26H30N2O5S/c1-28-13-21(19-5-6-27-24(19)25(28)30)20-9-18(34(2,31)32)3-4-23(20)33-26-10-15-7-16(11-26)22(14-29)17(8-15)12-26/h3-6,9,13,15-17,22,27,29H,7-8,10-12,14H2,1-2H3
InChIKeyUUTMDTLKRPREAM-UHFFFAOYSA-N
XLogP3.50
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549640
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-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 139550111
N-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide
CID 86582450
4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 158024011
4-[5-(cyclobutylsulfonimidoyl)-2-(cyclopropylmethoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227042
4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 86581259
[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-(cyclohexylamino)-5-(methylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227144
4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 171082861

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 139549668) is 4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2OC23CC4CC(C2)C(CO)C(C4)C3)c2cc[nH]c2c1=O.
What is the InChIKey of 4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is UUTMDTLKRPREAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-28-13-21(19-5-6-27-24(19)25(28)30)20-9-18(34(2,31)32)3-4-23(20)33-26-10-15-7-16(11-26)22(14-29)17(8-15)12-26/h3-6,9,13,15-17,22,27,29H,7-8,10-12,14H2,1-2H3.
What are the key properties of 4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 482.60 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 139549668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).