4-[6,7-bis(methoxymethyl)isoquinolin-3-yl]benzene-1,2-diol

C19H19NO4 — CID 136655286

IUPAC4-[6,7-bis(methoxymethyl)isoquinolin-3-yl]benzene-1,2-diol
SMILESCOCc1cc2cnc(-c3ccc(O)c(O)c3)cc2cc1COC
InChIInChI=1S/C19H19NO4/c1-23-10-15-5-13-7-17(12-3-4-18(21)19(22)8-12)20-9-14(13)6-16(15)11-24-2/h3-9,21-22H,10-11H2,1-2H3
InChIKeyIYLBDIAOYVHDHD-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.61
Rot. Bonds5

About 4-[6,7-bis(methoxymethyl)isoquinolin-3-yl]benzene-1,2-diol

4-[6,7-bis(methoxymethyl)isoquinolin-3-yl]benzene-1,2-diol (PubChem CID 136655286) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[6,7-bis(methoxymethyl)isoquinolin-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[6,7-bis(methoxymethyl)isoquinolin-3-yl]benzene-1,2-diol
PubChem CID136655286
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name4-[6,7-bis(methoxymethyl)isoquinolin-3-yl]benzene-1,2-diol
SMILESCOCc1cc2cnc(-c3ccc(O)c(O)c3)cc2cc1COC
InChIInChI=1S/C19H19NO4/c1-23-10-15-5-13-7-17(12-3-4-18(21)19(22)8-12)20-9-14(13)6-16(15)11-24-2/h3-9,21-22H,10-11H2,1-2H3
InChIKeyIYLBDIAOYVHDHD-UHFFFAOYSA-N
XLogP3.61
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6,7-bis(methoxymethyl)isoquinolin-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[6,7-bis(methoxymethyl)isoquinolin-3-yl]benzene-1,2-diol (CID 136655286) is 4-[6,7-bis(methoxymethyl)isoquinolin-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[6,7-bis(methoxymethyl)isoquinolin-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[6,7-bis(methoxymethyl)isoquinolin-3-yl]benzene-1,2-diol is COCc1cc2cnc(-c3ccc(O)c(O)c3)cc2cc1COC.
What is the InChIKey of 4-[6,7-bis(methoxymethyl)isoquinolin-3-yl]benzene-1,2-diol?
The InChIKey is IYLBDIAOYVHDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-23-10-15-5-13-7-17(12-3-4-18(21)19(22)8-12)20-9-14(13)6-16(15)11-24-2/h3-9,21-22H,10-11H2,1-2H3.
What are the key properties of 4-[6,7-bis(methoxymethyl)isoquinolin-3-yl]benzene-1,2-diol?
4-[6,7-bis(methoxymethyl)isoquinolin-3-yl]benzene-1,2-diol has a molecular weight of 325.36 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-bis(methoxymethyl)isoquinolin-3-yl]benzene-1,2-diol is sourced from PubChem (CID 136655286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).