ethyl 3-[(4-oxo-3H-isoquinolin-1-yl)amino]pyrrolidine-1-carboxylate

C16H19N3O3 — CID 58188865

IUPACethyl 3-[(4-oxo-3H-isoquinolin-1-yl)amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC2=NCC(=O)c3ccccc32)C1
InChIInChI=1S/C16H19N3O3/c1-2-22-16(21)19-8-7-11(10-19)18-15-13-6-4-3-5-12(13)14(20)9-17-15/h3-6,11H,2,7-10H2,1H3,(H,17,18)
InChIKeyJKAGBRQYWPOTPU-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.45
Rot. Bonds2

About ethyl 3-[(4-oxo-3H-isoquinolin-1-yl)amino]pyrrolidine-1-carboxylate

ethyl 3-[(4-oxo-3H-isoquinolin-1-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 58188865) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 3-[(4-oxo-3H-isoquinolin-1-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-oxo-3H-isoquinolin-1-yl)amino]pyrrolidine-1-carboxylate
PubChem CID58188865
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 3-[(4-oxo-3H-isoquinolin-1-yl)amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC2=NCC(=O)c3ccccc32)C1
InChIInChI=1S/C16H19N3O3/c1-2-22-16(21)19-8-7-11(10-19)18-15-13-6-4-3-5-12(13)14(20)9-17-15/h3-6,11H,2,7-10H2,1H3,(H,17,18)
InChIKeyJKAGBRQYWPOTPU-UHFFFAOYSA-N
XLogP1.45
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-oxo-3H-isoquinolin-1-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-[(4-oxo-3H-isoquinolin-1-yl)amino]pyrrolidine-1-carboxylate (CID 58188865) is ethyl 3-[(4-oxo-3H-isoquinolin-1-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[(4-oxo-3H-isoquinolin-1-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[(4-oxo-3H-isoquinolin-1-yl)amino]pyrrolidine-1-carboxylate is CCOC(=O)N1CCC(NC2=NCC(=O)c3ccccc32)C1.
What is the InChIKey of ethyl 3-[(4-oxo-3H-isoquinolin-1-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is JKAGBRQYWPOTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-22-16(21)19-8-7-11(10-19)18-15-13-6-4-3-5-12(13)14(20)9-17-15/h3-6,11H,2,7-10H2,1H3,(H,17,18).
What are the key properties of ethyl 3-[(4-oxo-3H-isoquinolin-1-yl)amino]pyrrolidine-1-carboxylate?
ethyl 3-[(4-oxo-3H-isoquinolin-1-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-oxo-3H-isoquinolin-1-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58188865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).