ethyl 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate

C16H19NO3 — CID 22334828

IUPACethyl 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
SMILESCCOC(=O)c1cn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C16H19NO3/c1-4-20-16(19)14-10-17(9-11(2)3)15(18)13-8-6-5-7-12(13)14/h5-8,10-11H,4,9H2,1-3H3
InChIKeyFJWAMWHXZAZDSI-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.83
Rot. Bonds4

About ethyl 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate

ethyl 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate (PubChem CID 22334828) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
PubChem CID22334828
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
SMILESCCOC(=O)c1cn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C16H19NO3/c1-4-20-16(19)14-10-17(9-11(2)3)15(18)13-8-6-5-7-12(13)14/h5-8,10-11H,4,9H2,1-3H3
InChIKeyFJWAMWHXZAZDSI-UHFFFAOYSA-N
XLogP2.83
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of ethyl 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate (CID 22334828) is ethyl 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate is CCOC(=O)c1cn(CC(C)C)c(=O)c2ccccc12.
What is the InChIKey of ethyl 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate?
The InChIKey is FJWAMWHXZAZDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-20-16(19)14-10-17(9-11(2)3)15(18)13-8-6-5-7-12(13)14/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of ethyl 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate?
ethyl 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 22334828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).