ethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate

C14H19NO3 — CID 134841692

IUPACethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate
SMILESCCOC(=O)c1c2c(c(C)[n+]([O-])c1C)CCCC2
InChIInChI=1S/C14H19NO3/c1-4-18-14(16)13-10(3)15(17)9(2)11-7-5-6-8-12(11)13/h4-8H2,1-3H3
InChIKeyHLVKSTPRKJIQAB-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.99
Rot. Bonds2

About ethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate

ethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate (PubChem CID 134841692) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate
PubChem CID134841692
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate
SMILESCCOC(=O)c1c2c(c(C)[n+]([O-])c1C)CCCC2
InChIInChI=1S/C14H19NO3/c1-4-18-14(16)13-10(3)15(17)9(2)11-7-5-6-8-12(11)13/h4-8H2,1-3H3
InChIKeyHLVKSTPRKJIQAB-UHFFFAOYSA-N
XLogP1.99
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate 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-amino-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 7116138
diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate
CID 102151340
ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53475213
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22034334
ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate
CID 101370006
ethyl 4,5-dioxo-1,2,3,6,7,8-hexahydroacridine-9-carboxylate
CID 14910849
ethyl 4-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 24974859
ethyl 1-oxo-3-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyran-4-carboxylate
CID 10990596
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
CID 71747575
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1H-indole-3-carboxylate
CID 110459309

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate?
The IUPAC name of ethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate (CID 134841692) is ethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate?
The canonical SMILES for ethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate is CCOC(=O)c1c2c(c(C)[n+]([O-])c1C)CCCC2.
What is the InChIKey of ethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate?
The InChIKey is HLVKSTPRKJIQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-18-14(16)13-10(3)15(17)9(2)11-7-5-6-8-12(11)13/h4-8H2,1-3H3.
What are the key properties of ethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate?
ethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate is sourced from PubChem (CID 134841692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).