ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate

C14H16N2O3 — CID 106538103

IUPACethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1nccc2ccc(O)cc12
InChIInChI=1S/C14H16N2O3/c1-3-19-14(18)9(2)16-13-12-8-11(17)5-4-10(12)6-7-15-13/h4-9,17H,3H2,1-2H3,(H,15,16)
InChIKeyDURHSCNSKMFFKM-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.30
Rot. Bonds4

About ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate

ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate (PubChem CID 106538103) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate
PubChem CID106538103
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1nccc2ccc(O)cc12
InChIInChI=1S/C14H16N2O3/c1-3-19-14(18)9(2)16-13-12-8-11(17)5-4-10(12)6-7-15-13/h4-9,17H,3H2,1-2H3,(H,15,16)
InChIKeyDURHSCNSKMFFKM-UHFFFAOYSA-N
XLogP2.30
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate (CID 106538103) is ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate is CCOC(=O)C(C)Nc1nccc2ccc(O)cc12.
What is the InChIKey of ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate?
The InChIKey is DURHSCNSKMFFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-19-14(18)9(2)16-13-12-8-11(17)5-4-10(12)6-7-15-13/h4-9,17H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate?
ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate has a molecular weight of 260.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]propanoate is sourced from PubChem (CID 106538103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).