ethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate

C16H19NO3 — CID 58008871

IUPACethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cccc(C)c2c(=O)n1C(C)C
InChIInChI=1S/C16H19NO3/c1-5-20-16(19)13-9-12-8-6-7-11(4)14(12)15(18)17(13)10(2)3/h6-10H,5H2,1-4H3
InChIKeyGUMAXQNQXVIQRT-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.07
Rot. Bonds3

About ethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate

ethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate (PubChem CID 58008871) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate
PubChem CID58008871
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cccc(C)c2c(=O)n1C(C)C
InChIInChI=1S/C16H19NO3/c1-5-20-16(19)13-9-12-8-6-7-11(4)14(12)15(18)17(13)10(2)3/h6-10H,5H2,1-4H3
InChIKeyGUMAXQNQXVIQRT-UHFFFAOYSA-N
XLogP3.07
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-methyl-2-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 59822486
ethyl 1-(difluoromethyl)indole-2-carboxylate
CID 56618852
ethyl 7-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]indole-2-carboxylate
CID 69415715
ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 165441491
ethyl 7-methyl-1H-indole-2-carboxylate
CID 1235155
8-methyl-2-(2-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid
CID 150799179
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929
ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 1201653
ethyl 11-oxo-10-phenyl-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carboxylate
CID 20784262
3-(2-ethoxycarbonyl-4-methylindol-1-yl)propanoic acid
CID 15548945
ethyl 3-methyl-4-oxopyrido[1,2-a]pyrimidine-6-carboxylate
CID 13480896

Frequently Asked Questions

What is the IUPAC name of ethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate (CID 58008871) is ethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate is CCOC(=O)c1cc2cccc(C)c2c(=O)n1C(C)C.
What is the InChIKey of ethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate?
The InChIKey is GUMAXQNQXVIQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-5-20-16(19)13-9-12-8-6-7-11(4)14(12)15(18)17(13)10(2)3/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate?
ethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-1-oxo-2-propan-2-ylisoquinoline-3-carboxylate is sourced from PubChem (CID 58008871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).