2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid

C22H23NO7 — CID 5306257

IUPAC2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid
SMILESCOc1ccc(C(OCC(=O)O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C22H23NO7/c1-26-16-6-5-14(10-17(16)27-2)22(30-12-20(24)25)21-15-11-19(29-4)18(28-3)9-13(15)7-8-23-21/h5-11,22H,12H2,1-4H3,(H,24,25)
InChIKeyIUOYSTUUNZSRJH-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.46
Rot. Bonds9

About 2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid

2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid (PubChem CID 5306257) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid.

Molecular Properties

Compound Name2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid
PubChem CID5306257
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid
SMILESCOc1ccc(C(OCC(=O)O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C22H23NO7/c1-26-16-6-5-14(10-17(16)27-2)22(30-12-20(24)25)21-15-11-19(29-4)18(28-3)9-13(15)7-8-23-21/h5-11,22H,12H2,1-4H3,(H,24,25)
InChIKeyIUOYSTUUNZSRJH-UHFFFAOYSA-N
XLogP3.46
TPSA96.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid with MolForge

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Related Compounds

N-[(R)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 26434973
(1R)-2,2-dichloro-N-[(S)-(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide
CID 26414772
6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride
CID 166176614
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
6,7-dimethoxy-1-methylisoquinoline
CID 20725
4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 24859749
2-(6,7-dimethoxyquinolin-4-yl)acetic acid
CID 11436553
2-(6,7-dimethoxyisoquinolin-1-yl)ethanol
CID 116995192
2-(3,4-dimethoxyphenyl)-2-(propan-2-ylamino)acetic acid
CID 43754348
2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea
CID 106539333
2-(6,7-dimethoxy-2-methylquinolin-4-yl)oxyacetic acid
CID 53264216
2-[1-(2-methoxy-4-propan-2-ylphenyl)ethoxy]acetic acid
CID 112514676

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid?
The IUPAC name of 2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid (CID 5306257) is 2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid.
What is the SMILES notation for 2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid?
The canonical SMILES for 2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid is COc1ccc(C(OCC(=O)O)c2nccc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of 2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid?
The InChIKey is IUOYSTUUNZSRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-26-16-6-5-14(10-17(16)27-2)22(30-12-20(24)25)21-15-11-19(29-4)18(28-3)9-13(15)7-8-23-21/h5-11,22H,12H2,1-4H3,(H,24,25).
What are the key properties of 2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid?
2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid has a molecular weight of 413.43 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid is sourced from PubChem (CID 5306257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).