1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane

C22H30N2O5 — CID 154672542

IUPAC1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane
SMILESCC.COc1cc(-c2cc(C)c(=O)n(C)c2)cc(OC)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C20H24N2O5.C2H6/c1-12-5-14(8-21(2)19(12)23)13-6-17(26-3)16(18(7-13)27-4)11-22-9-15(10-22)20(24)25;1-2/h5-8,15H,9-11H2,1-4H3,(H,24,25);1-2H3
InChIKeyDIGOWLZPLMQZBG-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.92
Rot. Bonds6

About 1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane

1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane (PubChem CID 154672542) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane
PubChem CID154672542
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane
SMILESCC.COc1cc(-c2cc(C)c(=O)n(C)c2)cc(OC)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C20H24N2O5.C2H6/c1-12-5-14(8-21(2)19(12)23)13-6-17(26-3)16(18(7-13)27-4)11-22-9-15(10-22)20(24)25;1-2/h5-8,15H,9-11H2,1-4H3,(H,24,25);1-2H3
InChIKeyDIGOWLZPLMQZBG-UHFFFAOYSA-N
XLogP2.92
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane with MolForge

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Related Compounds

ethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one
CID 145148191
4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methoxy-6-methylbenzaldehyde;ethane
CID 145148169
3-[6-[2-[1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164844124
3-[5-[2-[1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166593138
5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one
CID 167131888
chlorocyclobutane;5-(4-ethyl-3-methoxyphenyl)-1,3-dimethylpyridin-2-one
CID 145148149
tert-butyl 4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazine-1-carboxylate
CID 164720289
5-[4-(2,5-diazabicyclo[2.2.0]hexan-2-ylmethyl)-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
CID 167131862
1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071834
5-[3-methoxy-4-(methylaminomethyl)phenyl]-1,3-dimethylpyridin-2-one
CID 134258720
5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
CID 134258604
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072046

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane?
The IUPAC name of 1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane (CID 154672542) is 1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane.
What is the SMILES notation for 1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane?
The canonical SMILES for 1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane is CC.COc1cc(-c2cc(C)c(=O)n(C)c2)cc(OC)c1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane?
The InChIKey is DIGOWLZPLMQZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5.C2H6/c1-12-5-14(8-21(2)19(12)23)13-6-17(26-3)16(18(7-13)27-4)11-22-9-15(10-22)20(24)25;1-2/h5-8,15H,9-11H2,1-4H3,(H,24,25);1-2H3.
What are the key properties of 1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane?
1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane has a molecular weight of 402.49 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane is sourced from PubChem (CID 154672542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).