4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol

C18H17NO4 — CID 928685

IUPAC4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol
SMILESCOc1cc2cc(-c3ccc(O)cc3O)nc(C)c2cc1OC
InChIInChI=1S/C18H17NO4/c1-10-14-9-18(23-3)17(22-2)7-11(14)6-15(19-10)13-5-4-12(20)8-16(13)21/h4-9,20-21H,1-3H3
InChIKeySIZZKZXYIRZRTK-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.64
Rot. Bonds3

About 4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol

4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol (PubChem CID 928685) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol
PubChem CID928685
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol
SMILESCOc1cc2cc(-c3ccc(O)cc3O)nc(C)c2cc1OC
InChIInChI=1S/C18H17NO4/c1-10-14-9-18(23-3)17(22-2)7-11(14)6-15(19-10)13-5-4-12(20)8-16(13)21/h4-9,20-21H,1-3H3
InChIKeySIZZKZXYIRZRTK-UHFFFAOYSA-N
XLogP3.64
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol?
The IUPAC name of 4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol (CID 928685) is 4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol.
What is the SMILES notation for 4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol?
The canonical SMILES for 4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol is COc1cc2cc(-c3ccc(O)cc3O)nc(C)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol?
The InChIKey is SIZZKZXYIRZRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-10-14-9-18(23-3)17(22-2)7-11(14)6-15(19-10)13-5-4-12(20)8-16(13)21/h4-9,20-21H,1-3H3.
What are the key properties of 4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol?
4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol has a molecular weight of 311.34 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol is sourced from PubChem (CID 928685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).