3-(4,6-dimethoxycyclohexa-1,3-dien-1-yl)-1-azabicyclo[2.2.2]octane;oxalic acid

C17H25NO6 — CID 67862309

IUPAC3-(4,6-dimethoxycyclohexa-1,3-dien-1-yl)-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESCOC1=CC=C(C2CN3CCC2CC3)C(OC)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H23NO2.C2H2O4/c1-17-12-3-4-13(15(9-12)18-2)14-10-16-7-5-11(14)6-8-16;3-1(4)2(5)6/h3-4,11,14-15H,5-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMCMQVIRQBBOKGR-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.36
Rot. Bonds3

About 3-(4,6-dimethoxycyclohexa-1,3-dien-1-yl)-1-azabicyclo[2.2.2]octane;oxalic acid

3-(4,6-dimethoxycyclohexa-1,3-dien-1-yl)-1-azabicyclo[2.2.2]octane;oxalic acid (PubChem CID 67862309) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-(4,6-dimethoxycyclohexa-1,3-dien-1-yl)-1-azabicyclo[2.2.2]octane;oxalic acid.

Molecular Properties

Compound Name3-(4,6-dimethoxycyclohexa-1,3-dien-1-yl)-1-azabicyclo[2.2.2]octane;oxalic acid
PubChem CID67862309
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name3-(4,6-dimethoxycyclohexa-1,3-dien-1-yl)-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESCOC1=CC=C(C2CN3CCC2CC3)C(OC)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H23NO2.C2H2O4/c1-17-12-3-4-13(15(9-12)18-2)14-10-16-7-5-11(14)6-8-16;3-1(4)2(5)6/h3-4,11,14-15H,5-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMCMQVIRQBBOKGR-UHFFFAOYSA-N
XLogP1.36
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19802571
3-(2-ethyltetrazol-5-yl)-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19757987
(2S)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-methoxyphenyl)-1-phenylethanone
CID 931536
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzamide;oxalic acid
CID 24834277
2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid
CID 122668892
3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane
CID 19802591
oxalic acid;(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane
CID 18658625
3-phenyl-1-azabicyclo[2.2.2]octane
CID 604334
4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid
CID 131929147
3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
CID 117095842
1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117431418
1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride
CID 53312619

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethoxycyclohexa-1,3-dien-1-yl)-1-azabicyclo[2.2.2]octane;oxalic acid?
The IUPAC name of 3-(4,6-dimethoxycyclohexa-1,3-dien-1-yl)-1-azabicyclo[2.2.2]octane;oxalic acid (CID 67862309) is 3-(4,6-dimethoxycyclohexa-1,3-dien-1-yl)-1-azabicyclo[2.2.2]octane;oxalic acid.
What is the SMILES notation for 3-(4,6-dimethoxycyclohexa-1,3-dien-1-yl)-1-azabicyclo[2.2.2]octane;oxalic acid?
The canonical SMILES for 3-(4,6-dimethoxycyclohexa-1,3-dien-1-yl)-1-azabicyclo[2.2.2]octane;oxalic acid is COC1=CC=C(C2CN3CCC2CC3)C(OC)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-(4,6-dimethoxycyclohexa-1,3-dien-1-yl)-1-azabicyclo[2.2.2]octane;oxalic acid?
The InChIKey is MCMQVIRQBBOKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2.C2H2O4/c1-17-12-3-4-13(15(9-12)18-2)14-10-16-7-5-11(14)6-8-16;3-1(4)2(5)6/h3-4,11,14-15H,5-10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-(4,6-dimethoxycyclohexa-1,3-dien-1-yl)-1-azabicyclo[2.2.2]octane;oxalic acid?
3-(4,6-dimethoxycyclohexa-1,3-dien-1-yl)-1-azabicyclo[2.2.2]octane;oxalic acid has a molecular weight of 339.39 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethoxycyclohexa-1,3-dien-1-yl)-1-azabicyclo[2.2.2]octane;oxalic acid is sourced from PubChem (CID 67862309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).