ethyl 1-anilinoisoquinoline-4-carboxylate

C18H16N2O2 — CID 46358338

IUPACethyl 1-anilinoisoquinoline-4-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccccc2)c2ccccc12
InChIInChI=1S/C18H16N2O2/c1-2-22-18(21)16-12-19-17(15-11-7-6-10-14(15)16)20-13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,19,20)
InChIKeyRENNPAUVELDLSQ-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.16
Rot. Bonds4

About ethyl 1-anilinoisoquinoline-4-carboxylate

ethyl 1-anilinoisoquinoline-4-carboxylate (PubChem CID 46358338) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl 1-anilinoisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-anilinoisoquinoline-4-carboxylate
PubChem CID46358338
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Nameethyl 1-anilinoisoquinoline-4-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccccc2)c2ccccc12
InChIInChI=1S/C18H16N2O2/c1-2-22-18(21)16-12-19-17(15-11-7-6-10-14(15)16)20-13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,19,20)
InChIKeyRENNPAUVELDLSQ-UHFFFAOYSA-N
XLogP4.16
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate
CID 46358297
ethyl 4-anilino-8-chloroquinoline-3-carboxylate
CID 728783
ethyl 2-anilino-6-ethoxypyridine-3-carboxylate
CID 162752627
ethyl 4-anilino-8-(dimethylamino)quinoline-3-carboxylate;hydrochloride
CID 13038524
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
ethyl 4-(4-acetamidoanilino)quinoline-3-carboxylate
CID 66715927
ethyl 4-anilino-5,8-dimethoxyquinoline-3-carboxylate
CID 13038487
1-[(1-ethylpyrazol-4-yl)amino]isoquinoline-4-carboxylic acid
CID 106766574
ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate
CID 12690152
ethane;ethyl 2-amino-4-anilino-6-methylpyrimidine-5-carboxylate
CID 144539371
propyl 4-anilino-7-methyl-1,8-naphthyridine-3-carboxylate
CID 50836366

Frequently Asked Questions

What is the IUPAC name of ethyl 1-anilinoisoquinoline-4-carboxylate?
The IUPAC name of ethyl 1-anilinoisoquinoline-4-carboxylate (CID 46358338) is ethyl 1-anilinoisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 1-anilinoisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 1-anilinoisoquinoline-4-carboxylate is CCOC(=O)c1cnc(Nc2ccccc2)c2ccccc12.
What is the InChIKey of ethyl 1-anilinoisoquinoline-4-carboxylate?
The InChIKey is RENNPAUVELDLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-2-22-18(21)16-12-19-17(15-11-7-6-10-14(15)16)20-13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,19,20).
What are the key properties of ethyl 1-anilinoisoquinoline-4-carboxylate?
ethyl 1-anilinoisoquinoline-4-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-anilinoisoquinoline-4-carboxylate is sourced from PubChem (CID 46358338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).