(E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one

C14H14N2O — CID 19431957

IUPAC(E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cncc2ccccc12
InChIInChI=1S/C14H14N2O/c1-16(2)8-7-14(17)13-10-15-9-11-5-3-4-6-12(11)13/h3-10H,1-2H3/b8-7+
InChIKeyLEJSNWDVHSADIU-BQYQJAHWSA-N
MW226.28 g/mol
LogP2.49
Rot. Bonds3

About (E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one

(E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one (PubChem CID 19431957) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one
PubChem CID19431957
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name(E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cncc2ccccc12
InChIInChI=1S/C14H14N2O/c1-16(2)8-7-14(17)13-10-15-9-11-5-3-4-6-12(11)13/h3-10H,1-2H3/b8-7+
InChIKeyLEJSNWDVHSADIU-BQYQJAHWSA-N
XLogP2.49
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one (CID 19431957) is (E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one is CN(C)/C=C/C(=O)c1cncc2ccccc12.
What is the InChIKey of (E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one?
The InChIKey is LEJSNWDVHSADIU-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14N2O/c1-16(2)8-7-14(17)13-10-15-9-11-5-3-4-6-12(11)13/h3-10H,1-2H3/b8-7+.
What are the key properties of (E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one?
(E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one has a molecular weight of 226.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one is sourced from PubChem (CID 19431957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).