ethyl 5-methoxyisoquinoline-3-carboxylate

C13H13NO3 — CID 131699571

IUPACethyl 5-methoxyisoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(OC)cccc2cn1
InChIInChI=1S/C13H13NO3/c1-3-17-13(15)11-7-10-9(8-14-11)5-4-6-12(10)16-2/h4-8H,3H2,1-2H3
InChIKeyQDHRKEOPQQTVIT-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.42
Rot. Bonds3

About ethyl 5-methoxyisoquinoline-3-carboxylate

ethyl 5-methoxyisoquinoline-3-carboxylate (PubChem CID 131699571) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 5-methoxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxyisoquinoline-3-carboxylate
PubChem CID131699571
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl 5-methoxyisoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(OC)cccc2cn1
InChIInChI=1S/C13H13NO3/c1-3-17-13(15)11-7-10-9(8-14-11)5-4-6-12(10)16-2/h4-8H,3H2,1-2H3
InChIKeyQDHRKEOPQQTVIT-UHFFFAOYSA-N
XLogP2.42
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,8-dimethoxynaphthalene-2-carboxylate
CID 170872170
methyl 8-methoxyisoquinoline-3-carboxylate
CID 66940406
ethyl 1-(2,3-dimethoxyphenyl)-5,6,7-trimethoxyisoquinoline-3-carboxylate
CID 10862860
ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199
ethyl 6-fluoroisoquinoline-3-carboxylate
CID 73012991
ethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 122187130
ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate
CID 131699596
ethyl 8-methoxy-4-(naphthalen-1-ylamino)quinoline-3-carboxylate
CID 1190582
propyl isoquinoline-3-carboxylate
CID 162715167
ethyl 3-(2,3-dimethoxyphenyl)pyridine-2-carboxylate
CID 15681324
ethyl 4,5-diethylpyridine-2-carboxylate
CID 144863109
5-methoxyisoquinoline-3-carbaldehyde
CID 91262659

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxyisoquinoline-3-carboxylate?
The IUPAC name of ethyl 5-methoxyisoquinoline-3-carboxylate (CID 131699571) is ethyl 5-methoxyisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-methoxyisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-methoxyisoquinoline-3-carboxylate is CCOC(=O)c1cc2c(OC)cccc2cn1.
What is the InChIKey of ethyl 5-methoxyisoquinoline-3-carboxylate?
The InChIKey is QDHRKEOPQQTVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-17-13(15)11-7-10-9(8-14-11)5-4-6-12(10)16-2/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 5-methoxyisoquinoline-3-carboxylate?
ethyl 5-methoxyisoquinoline-3-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxyisoquinoline-3-carboxylate is sourced from PubChem (CID 131699571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).