diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate

C17H18N2O4 — CID 617775

IUPACdiethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc2ccccc2cn1)C(=O)OCC
InChIInChI=1S/C17H18N2O4/c1-3-22-16(20)14(17(21)23-4-2)11-19-15-9-12-7-5-6-8-13(12)10-18-15/h5-11H,3-4H2,1-2H3,(H,18,19)
InChIKeyLHOJUBUDFIKAEJ-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.66
Rot. Bonds6

About diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate

diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate (PubChem CID 617775) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate
PubChem CID617775
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namediethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc2ccccc2cn1)C(=O)OCC
InChIInChI=1S/C17H18N2O4/c1-3-22-16(20)14(17(21)23-4-2)11-19-15-9-12-7-5-6-8-13(12)10-18-15/h5-11H,3-4H2,1-2H3,(H,18,19)
InChIKeyLHOJUBUDFIKAEJ-UHFFFAOYSA-N
XLogP2.66
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate (CID 617775) is diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate is CCOC(=O)C(=CNc1cc2ccccc2cn1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate?
The InChIKey is LHOJUBUDFIKAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-22-16(20)14(17(21)23-4-2)11-19-15-9-12-7-5-6-8-13(12)10-18-15/h5-11H,3-4H2,1-2H3,(H,18,19).
What are the key properties of diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate?
diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate has a molecular weight of 314.34 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate is sourced from PubChem (CID 617775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).