3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one

C13H18N2O3 — CID 84633760

IUPAC3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(=O)NC(CCN)C2
InChIInChI=1S/C13H18N2O3/c1-17-11-6-8-5-9(3-4-14)15-13(16)10(8)7-12(11)18-2/h6-7,9H,3-5,14H2,1-2H3,(H,15,16)
InChIKeyDWSUFCSJUCYLKA-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.71
Rot. Bonds4

About 3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one

3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 84633760) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID84633760
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(=O)NC(CCN)C2
InChIInChI=1S/C13H18N2O3/c1-17-11-6-8-5-9(3-4-14)15-13(16)10(8)7-12(11)18-2/h6-7,9H,3-5,14H2,1-2H3,(H,15,16)
InChIKeyDWSUFCSJUCYLKA-UHFFFAOYSA-N
XLogP0.71
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one (CID 84633760) is 3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one is COc1cc2c(cc1OC)C(=O)NC(CCN)C2.
What is the InChIKey of 3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is DWSUFCSJUCYLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-17-11-6-8-5-9(3-4-14)15-13(16)10(8)7-12(11)18-2/h6-7,9H,3-5,14H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one?
3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 250.30 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 84633760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).