5-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one

C20H23N3O3 — CID 145148156

IUPAC5-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
SMILESCOc1cc(-c2cc(C)c(=O)n(C)c2)ccc1C(=O)N1CC2CC1CN2
InChIInChI=1S/C20H23N3O3/c1-12-6-14(10-22(2)19(12)24)13-4-5-17(18(7-13)26-3)20(25)23-11-15-8-16(23)9-21-15/h4-7,10,15-16,21H,8-9,11H2,1-3H3
InChIKeyYQLNUOVVEXDGOD-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.56
Rot. Bonds3

About 5-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one

5-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one (PubChem CID 145148156) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 5-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
PubChem CID145148156
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name5-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
SMILESCOc1cc(-c2cc(C)c(=O)n(C)c2)ccc1C(=O)N1CC2CC1CN2
InChIInChI=1S/C20H23N3O3/c1-12-6-14(10-22(2)19(12)24)13-4-5-17(18(7-13)26-3)20(25)23-11-15-8-16(23)9-21-15/h4-7,10,15-16,21H,8-9,11H2,1-3H3
InChIKeyYQLNUOVVEXDGOD-UHFFFAOYSA-N
XLogP1.56
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one (CID 145148156) is 5-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one is COc1cc(-c2cc(C)c(=O)n(C)c2)ccc1C(=O)N1CC2CC1CN2.
What is the InChIKey of 5-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is YQLNUOVVEXDGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-12-6-14(10-22(2)19(12)24)13-4-5-17(18(7-13)26-3)20(25)23-11-15-8-16(23)9-21-15/h4-7,10,15-16,21H,8-9,11H2,1-3H3.
What are the key properties of 5-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one?
5-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 353.42 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 145148156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).