ethyl 1-oxo-3-propyl-2H-isoquinoline-4-carboxylate

C15H17NO3 — CID 101478649

IUPACethyl 1-oxo-3-propyl-2H-isoquinoline-4-carboxylate
SMILESCCCc1[nH]c(=O)c2ccccc2c1C(=O)OCC
InChIInChI=1S/C15H17NO3/c1-3-7-12-13(15(18)19-4-2)10-8-5-6-9-11(10)14(17)16-12/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyRDSXABRRQBHKRU-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.66
Rot. Bonds4

About ethyl 1-oxo-3-propyl-2H-isoquinoline-4-carboxylate

ethyl 1-oxo-3-propyl-2H-isoquinoline-4-carboxylate (PubChem CID 101478649) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 1-oxo-3-propyl-2H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxo-3-propyl-2H-isoquinoline-4-carboxylate
PubChem CID101478649
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 1-oxo-3-propyl-2H-isoquinoline-4-carboxylate
SMILESCCCc1[nH]c(=O)c2ccccc2c1C(=O)OCC
InChIInChI=1S/C15H17NO3/c1-3-7-12-13(15(18)19-4-2)10-8-5-6-9-11(10)14(17)16-12/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyRDSXABRRQBHKRU-UHFFFAOYSA-N
XLogP2.66
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxo-3-propyl-2H-isoquinoline-4-carboxylate?
The IUPAC name of ethyl 1-oxo-3-propyl-2H-isoquinoline-4-carboxylate (CID 101478649) is ethyl 1-oxo-3-propyl-2H-isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 1-oxo-3-propyl-2H-isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 1-oxo-3-propyl-2H-isoquinoline-4-carboxylate is CCCc1[nH]c(=O)c2ccccc2c1C(=O)OCC.
What is the InChIKey of ethyl 1-oxo-3-propyl-2H-isoquinoline-4-carboxylate?
The InChIKey is RDSXABRRQBHKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-7-12-13(15(18)19-4-2)10-8-5-6-9-11(10)14(17)16-12/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of ethyl 1-oxo-3-propyl-2H-isoquinoline-4-carboxylate?
ethyl 1-oxo-3-propyl-2H-isoquinoline-4-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxo-3-propyl-2H-isoquinoline-4-carboxylate is sourced from PubChem (CID 101478649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).