5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one

C20H25N3O2 — CID 134258604

IUPAC5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
SMILESCOc1cc(-c2cc(C)c(=O)n(C)c2)ccc1CN1C[C@@H]2CC1CN2
InChIInChI=1S/C20H25N3O2/c1-13-6-16(10-22(2)20(13)24)14-4-5-15(19(7-14)25-3)11-23-12-17-8-18(23)9-21-17/h4-7,10,17-18,21H,8-9,11-12H2,1-3H3/t17-,18?/m0/s1
InChIKeyBQHKKJUHCRHTEO-ZENAZSQFSA-N
MW339.44 g/mol
LogP1.92
Rot. Bonds4

About 5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one

5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one (PubChem CID 134258604) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
PubChem CID134258604
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
SMILESCOc1cc(-c2cc(C)c(=O)n(C)c2)ccc1CN1C[C@@H]2CC1CN2
InChIInChI=1S/C20H25N3O2/c1-13-6-16(10-22(2)20(13)24)14-4-5-15(19(7-14)25-3)11-23-12-17-8-18(23)9-21-17/h4-7,10,17-18,21H,8-9,11-12H2,1-3H3/t17-,18?/m0/s1
InChIKeyBQHKKJUHCRHTEO-ZENAZSQFSA-N
XLogP1.92
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(2,5-diazabicyclo[2.2.0]hexan-2-ylmethyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
CID 167131862
5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one
CID 167131888
5-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
CID 145148156
5-[3-methoxy-4-(methylaminomethyl)phenyl]-1,3-dimethylpyridin-2-one
CID 134258720
chlorocyclobutane;5-(4-ethyl-3-methoxyphenyl)-1,3-dimethylpyridin-2-one
CID 145148149
5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one
CID 134247830
5-[4-[[4-[(3-fluorobenzimidazol-5-yl)methyl]piperazin-1-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
CID 167131952
1,3-dimethyl-5-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]pyridin-2-one
CID 134247808
1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane
CID 154672542
4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane
CID 145148169
N-[4-(dimethylamino)butyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxybenzenesulfonamide
CID 167131780
5-(3,4-diaminophenyl)-1,3-dimethylpyridin-2-one
CID 126582767

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one (CID 134258604) is 5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one is COc1cc(-c2cc(C)c(=O)n(C)c2)ccc1CN1C[C@@H]2CC1CN2.
What is the InChIKey of 5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is BQHKKJUHCRHTEO-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-13-6-16(10-22(2)20(13)24)14-4-5-15(19(7-14)25-3)11-23-12-17-8-18(23)9-21-17/h4-7,10,17-18,21H,8-9,11-12H2,1-3H3/t17-,18?/m0/s1.
What are the key properties of 5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one?
5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 339.44 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 134258604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).