5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane

C20H27N3O — CID 145148277

IUPAC5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane
SMILESCC.Cn1cc(-c2ccc(CN3CC4CC3CN4)cc2)ccc1=O
InChIInChI=1S/C18H21N3O.C2H6/c1-20-11-15(6-7-18(20)22)14-4-2-13(3-5-14)10-21-12-16-8-17(21)9-19-16;1-2/h2-7,11,16-17,19H,8-10,12H2,1H3;1-2H3
InChIKeyGTIAXOPHCKIIPC-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.62
Rot. Bonds3

About 5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane

5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane (PubChem CID 145148277) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane.

Molecular Properties

Compound Name5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane
PubChem CID145148277
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane
SMILESCC.Cn1cc(-c2ccc(CN3CC4CC3CN4)cc2)ccc1=O
InChIInChI=1S/C18H21N3O.C2H6/c1-20-11-15(6-7-18(20)22)14-4-2-13(3-5-14)10-21-12-16-8-17(21)9-19-16;1-2/h2-7,11,16-17,19H,8-10,12H2,1H3;1-2H3
InChIKeyGTIAXOPHCKIIPC-UHFFFAOYSA-N
XLogP2.62
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane?
The IUPAC name of 5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane (CID 145148277) is 5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane.
What is the SMILES notation for 5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane?
The canonical SMILES for 5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane is CC.Cn1cc(-c2ccc(CN3CC4CC3CN4)cc2)ccc1=O.
What is the InChIKey of 5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane?
The InChIKey is GTIAXOPHCKIIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O.C2H6/c1-20-11-15(6-7-18(20)22)14-4-2-13(3-5-14)10-21-12-16-8-17(21)9-19-16;1-2/h2-7,11,16-17,19H,8-10,12H2,1H3;1-2H3.
What are the key properties of 5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane?
5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane has a molecular weight of 325.46 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]-1-methylpyridin-2-one;ethane is sourced from PubChem (CID 145148277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).