6-methyl-4-(5-methyl-2-spiro[1,3-dioxolane-2,6'-adamantane]-2'-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridin-7-one

C27H30N2O4 — CID 139549707

IUPAC6-methyl-4-(5-methyl-2-spiro[1,3-dioxolane-2,6'-adamantane]-2'-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(OC2C3CC4CC2CC(C3)C42OCCO2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C27H30N2O4/c1-15-3-4-23(21(9-15)22-14-29(2)26(30)24-20(22)5-6-28-24)33-25-16-10-18-12-17(25)13-19(11-16)27(18)31-7-8-32-27/h3-6,9,14,16-19,25,28H,7-8,10-13H2,1-2H3
InChIKeyPPPRTODKAOBQLN-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.40
Rot. Bonds3

About 6-methyl-4-(5-methyl-2-spiro[1,3-dioxolane-2,6'-adamantane]-2'-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridin-7-one

6-methyl-4-(5-methyl-2-spiro[1,3-dioxolane-2,6'-adamantane]-2'-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 139549707) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 6-methyl-4-(5-methyl-2-spiro[1,3-dioxolane-2,6'-adamantane]-2'-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-methyl-4-(5-methyl-2-spiro[1,3-dioxolane-2,6'-adamantane]-2'-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID139549707
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name6-methyl-4-(5-methyl-2-spiro[1,3-dioxolane-2,6'-adamantane]-2'-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCc1ccc(OC2C3CC4CC2CC(C3)C42OCCO2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C27H30N2O4/c1-15-3-4-23(21(9-15)22-14-29(2)26(30)24-20(22)5-6-28-24)33-25-16-10-18-12-17(25)13-19(11-16)27(18)31-7-8-32-27/h3-6,9,14,16-19,25,28H,7-8,10-13H2,1-2H3
InChIKeyPPPRTODKAOBQLN-UHFFFAOYSA-N
XLogP4.40
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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-[5-(2,6-dimethoxyphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 163274025
4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227134
4-[5-(2-hydroxyphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 155234596
tert-butyl N-[[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]-N-propylcarbamate
CID 171083453
4-[2-(4-methoxycyclohexyl)oxy-5-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 163960816
4-[5-[4-fluoro-2,6-bis(trideuteriomethyl)phenoxy]-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 175723544
tert-butyl 2-[3-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 171082833
4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549668
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-[(4-oxo-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549908

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(5-methyl-2-spiro[1,3-dioxolane-2,6'-adamantane]-2'-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-methyl-4-(5-methyl-2-spiro[1,3-dioxolane-2,6'-adamantane]-2'-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridin-7-one (CID 139549707) is 6-methyl-4-(5-methyl-2-spiro[1,3-dioxolane-2,6'-adamantane]-2'-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-methyl-4-(5-methyl-2-spiro[1,3-dioxolane-2,6'-adamantane]-2'-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-methyl-4-(5-methyl-2-spiro[1,3-dioxolane-2,6'-adamantane]-2'-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridin-7-one is Cc1ccc(OC2C3CC4CC2CC(C3)C42OCCO2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of 6-methyl-4-(5-methyl-2-spiro[1,3-dioxolane-2,6'-adamantane]-2'-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is PPPRTODKAOBQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-15-3-4-23(21(9-15)22-14-29(2)26(30)24-20(22)5-6-28-24)33-25-16-10-18-12-17(25)13-19(11-16)27(18)31-7-8-32-27/h3-6,9,14,16-19,25,28H,7-8,10-13H2,1-2H3.
What are the key properties of 6-methyl-4-(5-methyl-2-spiro[1,3-dioxolane-2,6'-adamantane]-2'-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
6-methyl-4-(5-methyl-2-spiro[1,3-dioxolane-2,6'-adamantane]-2'-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 446.55 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(5-methyl-2-spiro[1,3-dioxolane-2,6'-adamantane]-2'-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 139549707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).