2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)isoindole-1,3-dione;hydrochloride

C18H17ClN2O3 — CID 122444716

IUPAC2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)isoindole-1,3-dione;hydrochloride
SMILESCOc1ccc2c(c1)C(N1C(=O)c3ccccc3C1=O)CNC2.Cl
InChIInChI=1S/C18H16N2O3.ClH/c1-23-12-7-6-11-9-19-10-16(15(11)8-12)20-17(21)13-4-2-3-5-14(13)18(20)22;/h2-8,16,19H,9-10H2,1H3;1H
InChIKeyKVKAEFDZJMBVHK-UHFFFAOYSA-N
MW344.80 g/mol
LogP2.56
Rot. Bonds2

About 2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)isoindole-1,3-dione;hydrochloride

2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)isoindole-1,3-dione;hydrochloride (PubChem CID 122444716) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)isoindole-1,3-dione;hydrochloride
PubChem CID122444716
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)isoindole-1,3-dione;hydrochloride
SMILESCOc1ccc2c(c1)C(N1C(=O)c3ccccc3C1=O)CNC2.Cl
InChIInChI=1S/C18H16N2O3.ClH/c1-23-12-7-6-11-9-19-10-16(15(11)8-12)20-17(21)13-4-2-3-5-14(13)18(20)22;/h2-8,16,19H,9-10H2,1H3;1H
InChIKeyKVKAEFDZJMBVHK-UHFFFAOYSA-N
XLogP2.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)isoindole-1,3-dione;hydrochloride (CID 122444716) is 2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)isoindole-1,3-dione;hydrochloride is COc1ccc2c(c1)C(N1C(=O)c3ccccc3C1=O)CNC2.Cl.
What is the InChIKey of 2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)isoindole-1,3-dione;hydrochloride?
The InChIKey is KVKAEFDZJMBVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3.ClH/c1-23-12-7-6-11-9-19-10-16(15(11)8-12)20-17(21)13-4-2-3-5-14(13)18(20)22;/h2-8,16,19H,9-10H2,1H3;1H.
What are the key properties of 2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)isoindole-1,3-dione;hydrochloride?
2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)isoindole-1,3-dione;hydrochloride has a molecular weight of 344.80 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 122444716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).