2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid

C21H20N2O6 — CID 68784307

IUPAC2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1c(C)cc(Oc2ccc3c(O)c(C(=O)NCC(=O)O)ncc3c2)cc1C
InChIInChI=1S/C21H20N2O6/c1-11-6-15(7-12(2)20(11)28-3)29-14-4-5-16-13(8-14)9-22-18(19(16)26)21(27)23-10-17(24)25/h4-9,26H,10H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyCGIKDOSYVMQKNI-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.17
Rot. Bonds6

About 2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 68784307) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
PubChem CID68784307
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1c(C)cc(Oc2ccc3c(O)c(C(=O)NCC(=O)O)ncc3c2)cc1C
InChIInChI=1S/C21H20N2O6/c1-11-6-15(7-12(2)20(11)28-3)29-14-4-5-16-13(8-14)9-22-18(19(16)26)21(27)23-10-17(24)25/h4-9,26H,10H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyCGIKDOSYVMQKNI-UHFFFAOYSA-N
XLogP3.17
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11269324
2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 68783485
2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 70806926
2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 57423251
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571
2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid
CID 69302825
2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 68916509
4-hydroxy-7-[(2-methyl-1,3-benzothiazol-6-yl)oxy]-N-(2-oxopropyl)isoquinoline-3-carboxamide
CID 91201289
2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
CID 11165097
2-[(6-methoxyisoquinoline-1-carbonyl)amino]acetic acid
CID 82571597
2-[[7-[4-(3,5-difluorobenzoyl)-2,6-dimethylphenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353454

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid (CID 68784307) is 2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid is COc1c(C)cc(Oc2ccc3c(O)c(C(=O)NCC(=O)O)ncc3c2)cc1C.
What is the InChIKey of 2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is CGIKDOSYVMQKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-11-6-15(7-12(2)20(11)28-3)29-14-4-5-16-13(8-14)9-22-18(19(16)26)21(27)23-10-17(24)25/h4-9,26H,10H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of 2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 396.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 68784307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).