methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate

C16H17NO4 — CID 177224111

IUPACmethyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(CC2CCCO2)c(=O)c2ccccc12
InChIInChI=1S/C16H17NO4/c1-20-16(19)14-10-17(9-11-5-4-8-21-11)15(18)13-7-3-2-6-12(13)14/h2-3,6-7,10-11H,4-5,8-9H2,1H3
InChIKeyJRUHWPUNEKUODG-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.97
Rot. Bonds3

About methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate

methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate (PubChem CID 177224111) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate
PubChem CID177224111
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Namemethyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(CC2CCCO2)c(=O)c2ccccc12
InChIInChI=1S/C16H17NO4/c1-20-16(19)14-10-17(9-11-5-4-8-21-11)15(18)13-7-3-2-6-12(13)14/h2-3,6-7,10-11H,4-5,8-9H2,1H3
InChIKeyJRUHWPUNEKUODG-UHFFFAOYSA-N
XLogP1.97
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylic acid
CID 174724317
6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione
CID 714785
methyl 1-(oxolan-2-yl)indole-3-carboxylate
CID 122385558
methyl 4-amino-1-(oxolan-2-ylmethyl)pyrrole-2-carboxylate
CID 61293123
methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230
methyl 1-(cyclohexylmethyl)indole-3-carboxylate
CID 124518894
methyl 2-[methyl-[2-(oxolan-2-yl)ethyl]amino]benzoate
CID 65166161
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-ethylindole-3-carboxylate
CID 42890150
dimethyl 1-[[(2S)-oxolan-2-yl]methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1073389
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
methyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate
CID 167992070
methyl 4-[(2R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-2-yl]benzoate
CID 25337703

Frequently Asked Questions

What is the IUPAC name of methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate?
The IUPAC name of methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate (CID 177224111) is methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate?
The canonical SMILES for methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate is COC(=O)c1cn(CC2CCCO2)c(=O)c2ccccc12.
What is the InChIKey of methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate?
The InChIKey is JRUHWPUNEKUODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-20-16(19)14-10-17(9-11-5-4-8-21-11)15(18)13-7-3-2-6-12(13)14/h2-3,6-7,10-11H,4-5,8-9H2,1H3.
What are the key properties of methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate?
methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxo-2-(oxolan-2-ylmethyl)isoquinoline-4-carboxylate is sourced from PubChem (CID 177224111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).