3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-ol

C21H18N2O3 — CID 90117648

IUPAC3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-ol
SMILESCOc1cc2cncc(Cc3cnc4ccc(O)cc4c3)c2cc1OC
InChIInChI=1S/C21H18N2O3/c1-25-20-8-16-12-22-11-15(18(16)9-21(20)26-2)6-13-5-14-7-17(24)3-4-19(14)23-10-13/h3-5,7-12,24H,6H2,1-2H3
InChIKeyJFUGSXVSZYYBST-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.10
Rot. Bonds4

About 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-ol

3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-ol (PubChem CID 90117648) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-ol.

Molecular Properties

Compound Name3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-ol
PubChem CID90117648
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-ol
SMILESCOc1cc2cncc(Cc3cnc4ccc(O)cc4c3)c2cc1OC
InChIInChI=1S/C21H18N2O3/c1-25-20-8-16-12-22-11-15(18(16)9-21(20)26-2)6-13-5-14-7-17(24)3-4-19(14)23-10-13/h3-5,7-12,24H,6H2,1-2H3
InChIKeyJFUGSXVSZYYBST-UHFFFAOYSA-N
XLogP4.10
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-ol?
The IUPAC name of 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-ol (CID 90117648) is 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-ol.
What is the SMILES notation for 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-ol?
The canonical SMILES for 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-ol is COc1cc2cncc(Cc3cnc4ccc(O)cc4c3)c2cc1OC.
What is the InChIKey of 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-ol?
The InChIKey is JFUGSXVSZYYBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-25-20-8-16-12-22-11-15(18(16)9-21(20)26-2)6-13-5-14-7-17(24)3-4-19(14)23-10-13/h3-5,7-12,24H,6H2,1-2H3.
What are the key properties of 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-ol?
3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-ol has a molecular weight of 346.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-ol is sourced from PubChem (CID 90117648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).