ethyl 3-methyl-2-oxido-12-oxo-7H-naphtho[2,3-h]isoquinolin-2-ium-1-carboxylate

C21H17NO4 — CID 22149959

IUPACethyl 3-methyl-2-oxido-12-oxo-7H-naphtho[2,3-h]isoquinolin-2-ium-1-carboxylate
SMILESCCOC(=O)c1c2c3c(ccc2cc(C)[n+]1[O-])Cc1ccccc1C3=O
InChIInChI=1S/C21H17NO4/c1-3-26-21(24)19-17-14(10-12(2)22(19)25)8-9-15-11-13-6-4-5-7-16(13)20(23)18(15)17/h4-10H,3,11H2,1-2H3
InChIKeyWWDZZSHNMCJBPH-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.09
Rot. Bonds2

About ethyl 3-methyl-2-oxido-12-oxo-7H-naphtho[2,3-h]isoquinolin-2-ium-1-carboxylate

ethyl 3-methyl-2-oxido-12-oxo-7H-naphtho[2,3-h]isoquinolin-2-ium-1-carboxylate (PubChem CID 22149959) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is ethyl 3-methyl-2-oxido-12-oxo-7H-naphtho[2,3-h]isoquinolin-2-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-oxido-12-oxo-7H-naphtho[2,3-h]isoquinolin-2-ium-1-carboxylate
PubChem CID22149959
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Nameethyl 3-methyl-2-oxido-12-oxo-7H-naphtho[2,3-h]isoquinolin-2-ium-1-carboxylate
SMILESCCOC(=O)c1c2c3c(ccc2cc(C)[n+]1[O-])Cc1ccccc1C3=O
InChIInChI=1S/C21H17NO4/c1-3-26-21(24)19-17-14(10-12(2)22(19)25)8-9-15-11-13-6-4-5-7-16(13)20(23)18(15)17/h4-10H,3,11H2,1-2H3
InChIKeyWWDZZSHNMCJBPH-UHFFFAOYSA-N
XLogP3.09
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-benzo[h]quinoline-2-carboxylic acid ethyl ester
CID 914968
(4-Methylphenyl)methyl quinoline-2-carboxylate
CID 2630702
2-Oxo-2-phenylethyl 2-(4-ethylphenyl)-8-methyl-4-quinolinecarboxylate
CID 1739277
Ethyl 6-methyl-4-phenylselanylquinoline-2-carboxylate
CID 156010346
Ethyl 5,6-diphenylpyridine-2-carboxylate
CID 14789610
1-Methyl-2-oxo-2-phenylethyl 8-methyl-2-(4-methylphenyl)-4-quinolinecarboxylate
CID 4594057
2-(3,4-Dimethylphenyl)-2-oxoethyl 2-phenylquinoline-4-carboxylate
CID 1738664
Methyl 4,5-dicyclohexylquinoline-2-carboxylate
CID 3002263
Methyl 4-(2-adamantyl)quinoline-2-carboxylate
CID 3012203
9-(ethoxycarbonyl)-11H,12H-dibenzo[f,h]isoquino[2,1-b]isoquinolinium
CID 7315371
Methyl 5,8-dicyclohexylquinoline-2-carboxylate
CID 15956249
Methyl 4-phenyl-1-[4-(trifluoromethyl)phenyl]isoquinoline-3-carboxylate
CID 138975362

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-oxido-12-oxo-7H-naphtho[2,3-h]isoquinolin-2-ium-1-carboxylate?
The IUPAC name of ethyl 3-methyl-2-oxido-12-oxo-7H-naphtho[2,3-h]isoquinolin-2-ium-1-carboxylate (CID 22149959) is ethyl 3-methyl-2-oxido-12-oxo-7H-naphtho[2,3-h]isoquinolin-2-ium-1-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-oxido-12-oxo-7H-naphtho[2,3-h]isoquinolin-2-ium-1-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-oxido-12-oxo-7H-naphtho[2,3-h]isoquinolin-2-ium-1-carboxylate is CCOC(=O)c1c2c3c(ccc2cc(C)[n+]1[O-])Cc1ccccc1C3=O.
What is the InChIKey of ethyl 3-methyl-2-oxido-12-oxo-7H-naphtho[2,3-h]isoquinolin-2-ium-1-carboxylate?
The InChIKey is WWDZZSHNMCJBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-3-26-21(24)19-17-14(10-12(2)22(19)25)8-9-15-11-13-6-4-5-7-16(13)20(23)18(15)17/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 3-methyl-2-oxido-12-oxo-7H-naphtho[2,3-h]isoquinolin-2-ium-1-carboxylate?
ethyl 3-methyl-2-oxido-12-oxo-7H-naphtho[2,3-h]isoquinolin-2-ium-1-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-oxido-12-oxo-7H-naphtho[2,3-h]isoquinolin-2-ium-1-carboxylate is sourced from PubChem (CID 22149959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).