5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one

C20H25N3O2 — CID 167131888

IUPAC5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one
SMILESCOc1cc(-c2cc(C)c(=O)n(C)c2)ccc1CN1CC2C1CN2C
InChIInChI=1S/C20H25N3O2/c1-13-7-16(9-22(3)20(13)24)14-5-6-15(19(8-14)25-4)10-23-12-17-18(23)11-21(17)2/h5-9,17-18H,10-12H2,1-4H3
InChIKeyXXPAVDKHDORKQU-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.87
Rot. Bonds4

About 5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one

5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one (PubChem CID 167131888) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one
PubChem CID167131888
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one
SMILESCOc1cc(-c2cc(C)c(=O)n(C)c2)ccc1CN1CC2C1CN2C
InChIInChI=1S/C20H25N3O2/c1-13-7-16(9-22(3)20(13)24)14-5-6-15(19(8-14)25-4)10-23-12-17-18(23)11-21(17)2/h5-9,17-18H,10-12H2,1-4H3
InChIKeyXXPAVDKHDORKQU-UHFFFAOYSA-N
XLogP1.87
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one (CID 167131888) is 5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one is COc1cc(-c2cc(C)c(=O)n(C)c2)ccc1CN1CC2C1CN2C.
What is the InChIKey of 5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is XXPAVDKHDORKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-13-7-16(9-22(3)20(13)24)14-5-6-15(19(8-14)25-4)10-23-12-17-18(23)11-21(17)2/h5-9,17-18H,10-12H2,1-4H3.
What are the key properties of 5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one?
5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 339.44 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 167131888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).