[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate

C23H31N2O6+ — CID 163649339

IUPAC[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
SMILESCOCO[NH+]1C(=O)C(c2cc(C)ccc2C)=C(OC(=O)C2CC2)C12CCN(OC)CC2
InChIInChI=1S/C23H30N2O6/c1-15-5-6-16(2)18(13-15)19-20(31-22(27)17-7-8-17)23(9-11-24(29-4)12-10-23)25(21(19)26)30-14-28-3/h5-6,13,17H,7-12,14H2,1-4H3/p+1
InChIKeyIKXINMOFPUYWBS-UHFFFAOYSA-O
MW431.51 g/mol
LogP1.32
Rot. Bonds7

About [3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate

[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate (PubChem CID 163649339) has the molecular formula C23H31N2O6+ and a molecular weight of 431.51 g/mol. Its IUPAC name is [3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
PubChem CID163649339
Molecular FormulaC23H31N2O6+
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Name[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
SMILESCOCO[NH+]1C(=O)C(c2cc(C)ccc2C)=C(OC(=O)C2CC2)C12CCN(OC)CC2
InChIInChI=1S/C23H30N2O6/c1-15-5-6-16(2)18(13-15)19-20(31-22(27)17-7-8-17)23(9-11-24(29-4)12-10-23)25(21(19)26)30-14-28-3/h5-6,13,17H,7-12,14H2,1-4H3/p+1
InChIKeyIKXINMOFPUYWBS-UHFFFAOYSA-O
XLogP1.32
TPSA78.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]oxy]acetate
CID 123708774
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
CID 59141990
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] propyl carbonate
CID 58031266
[3-(2,4-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58427961
[3-(5-bromo-2-methylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58031268
(2,5-dimethylphenyl) cyclopentanecarboxylate
CID 849152
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate;ethane
CID 143608016
[3-(2,5-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 70956410
[1-methoxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclopropanecarboxylate
CID 139860150
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropyl carbonate
CID 18710417
[3-(5-bromo-2,4-dimethylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58428126
[8-ethoxy-2-oxo-3-(2,4,5-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
CID 11326976

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate?
The IUPAC name of [3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate (CID 163649339) is [3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate.
What is the SMILES notation for [3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate?
The canonical SMILES for [3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate is COCO[NH+]1C(=O)C(c2cc(C)ccc2C)=C(OC(=O)C2CC2)C12CCN(OC)CC2.
What is the InChIKey of [3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate?
The InChIKey is IKXINMOFPUYWBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N2O6/c1-15-5-6-16(2)18(13-15)19-20(31-22(27)17-7-8-17)23(9-11-24(29-4)12-10-23)25(21(19)26)30-14-28-3/h5-6,13,17H,7-12,14H2,1-4H3/p+1.
What are the key properties of [3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate?
[3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate has a molecular weight of 431.51 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-8-aza-1-azoniaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate is sourced from PubChem (CID 163649339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).