methyl 1-(2-ethoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate

C15H17NO4 — CID 19382635

IUPACmethyl 1-(2-ethoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)CC1c2ccccc2C=CN1C(=O)OC
InChIInChI=1S/C15H17NO4/c1-3-20-14(17)10-13-12-7-5-4-6-11(12)8-9-16(13)15(18)19-2/h4-9,13H,3,10H2,1-2H3
InChIKeyHOFWKAIODNEKQJ-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.73
Rot. Bonds3

About methyl 1-(2-ethoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate

methyl 1-(2-ethoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate (PubChem CID 19382635) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 1-(2-ethoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-ethoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate
PubChem CID19382635
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 1-(2-ethoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)CC1c2ccccc2C=CN1C(=O)OC
InChIInChI=1S/C15H17NO4/c1-3-20-14(17)10-13-12-7-5-4-6-11(12)8-9-16(13)15(18)19-2/h4-9,13H,3,10H2,1-2H3
InChIKeyHOFWKAIODNEKQJ-UHFFFAOYSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-ethoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 1-(2-ethoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate (CID 19382635) is methyl 1-(2-ethoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1-(2-ethoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 1-(2-ethoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate is CCOC(=O)CC1c2ccccc2C=CN1C(=O)OC.
What is the InChIKey of methyl 1-(2-ethoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate?
The InChIKey is HOFWKAIODNEKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-20-14(17)10-13-12-7-5-4-6-11(12)8-9-16(13)15(18)19-2/h4-9,13H,3,10H2,1-2H3.
What are the key properties of methyl 1-(2-ethoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate?
methyl 1-(2-ethoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-ethoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 19382635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).