ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate

C14H16N2O3 — CID 61498925

IUPACethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H16N2O3/c1-3-19-14(18)9(2)15-12-8-10-6-4-5-7-11(10)13(17)16-12/h4-9H,3H2,1-2H3,(H2,15,16,17)
InChIKeyAPHUNXCMPGUCJB-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.89
Rot. Bonds4

About ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate

ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate (PubChem CID 61498925) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate
PubChem CID61498925
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H16N2O3/c1-3-19-14(18)9(2)15-12-8-10-6-4-5-7-11(10)13(17)16-12/h4-9H,3H2,1-2H3,(H2,15,16,17)
InChIKeyAPHUNXCMPGUCJB-UHFFFAOYSA-N
XLogP1.89
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-methylhexan-2-ylamino)-2H-isoquinolin-1-one
CID 63926719
3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one
CID 55260767
3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one
CID 54954419
5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid
CID 82846249
3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one
CID 63011954
3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one
CID 65047998
3-(propylamino)-2H-isoquinolin-1-one
CID 60922442
3-(3-methylbutylamino)-2H-isoquinolin-1-one
CID 54939442
ethyl 2-[(4-methylquinolin-2-yl)amino]propanoate
CID 102436665
ethyl 2-amino-3-anthracen-9-ylpropanoate
CID 170884626
N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115409869
3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one
CID 107153366

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate (CID 61498925) is ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate is CCOC(=O)C(C)Nc1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate?
The InChIKey is APHUNXCMPGUCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-19-14(18)9(2)15-12-8-10-6-4-5-7-11(10)13(17)16-12/h4-9H,3H2,1-2H3,(H2,15,16,17).
What are the key properties of ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate?
ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate has a molecular weight of 260.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate is sourced from PubChem (CID 61498925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).