2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid

C23H20N2O5 — CID 90117699

IUPAC2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid
SMILESCOc1cc2cncc(Cc3cnc4ccc(OCC(=O)O)cc4c3)c2cc1OC
InChIInChI=1S/C23H20N2O5/c1-28-21-8-17-12-24-11-16(19(17)9-22(21)29-2)6-14-5-15-7-18(30-13-23(26)27)3-4-20(15)25-10-14/h3-5,7-12H,6,13H2,1-2H3,(H,26,27)
InChIKeyGATPKCXCAOZTNO-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.85
Rot. Bonds7

About 2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid

2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid (PubChem CID 90117699) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid
PubChem CID90117699
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid
SMILESCOc1cc2cncc(Cc3cnc4ccc(OCC(=O)O)cc4c3)c2cc1OC
InChIInChI=1S/C23H20N2O5/c1-28-21-8-17-12-24-11-16(19(17)9-22(21)29-2)6-14-5-15-7-18(30-13-23(26)27)3-4-20(15)25-10-14/h3-5,7-12H,6,13H2,1-2H3,(H,26,27)
InChIKeyGATPKCXCAOZTNO-UHFFFAOYSA-N
XLogP3.85
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Papaverine
CID 4680
Papaverine Hydrochloride
CID 6084
Ethaverine
CID 3280
Ethaverine Hydrochloride
CID 5702159
Palmatine
CID 19009
Coralyne chloride
CID 23306
3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)-
CID 66561902
2,3,9,10-Tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate
CID 16212317
Coralyne
CID 23307
Palaudine
CID 167736
6,7-Dimethoxy-3-(4-methoxy-phenyl)-quinoline
CID 9882618
6,7-Dimethoxy-3-((E)-styryl)-quinoline
CID 10017166

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid?
The IUPAC name of 2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid (CID 90117699) is 2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid?
The canonical SMILES for 2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid is COc1cc2cncc(Cc3cnc4ccc(OCC(=O)O)cc4c3)c2cc1OC.
What is the InChIKey of 2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid?
The InChIKey is GATPKCXCAOZTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-28-21-8-17-12-24-11-16(19(17)9-22(21)29-2)6-14-5-15-7-18(30-13-23(26)27)3-4-20(15)25-10-14/h3-5,7-12H,6,13H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid?
2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid has a molecular weight of 404.42 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-6-yl]oxyacetic acid is sourced from PubChem (CID 90117699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).