4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one

C12H16N2O3 — CID 82129525

IUPAC4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc(OC)c2c(c1)C(CN)CNC2=O
InChIInChI=1S/C12H16N2O3/c1-16-8-3-9-7(5-13)6-14-12(15)11(9)10(4-8)17-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyPSERWBRQJRSHBO-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.49
Rot. Bonds3

About 4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one

4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 82129525) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID82129525
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc(OC)c2c(c1)C(CN)CNC2=O
InChIInChI=1S/C12H16N2O3/c1-16-8-3-9-7(5-13)6-14-12(15)11(9)10(4-8)17-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyPSERWBRQJRSHBO-UHFFFAOYSA-N
XLogP0.49
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one (CID 82129525) is 4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one is COc1cc(OC)c2c(c1)C(CN)CNC2=O.
What is the InChIKey of 4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is PSERWBRQJRSHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-16-8-3-9-7(5-13)6-14-12(15)11(9)10(4-8)17-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,15).
What are the key properties of 4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one?
4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 236.27 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6,8-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 82129525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).