4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid

C26H20N2O5 — CID 90117672

IUPAC4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid
SMILESCOc1cc2cncc(Cc3ccc4oc(-c5ccc(C(=O)O)cc5)nc4c3)c2cc1OC
InChIInChI=1S/C26H20N2O5/c1-31-23-11-19-14-27-13-18(20(19)12-24(23)32-2)9-15-3-8-22-21(10-15)28-25(33-22)16-4-6-17(7-5-16)26(29)30/h3-8,10-14H,9H2,1-2H3,(H,29,30)
InChIKeyQOCHYGPNGOZIQK-UHFFFAOYSA-N
MW440.46 g/mol
LogP5.35
Rot. Bonds6

About 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid

4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid (PubChem CID 90117672) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid
PubChem CID90117672
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid
SMILESCOc1cc2cncc(Cc3ccc4oc(-c5ccc(C(=O)O)cc5)nc4c3)c2cc1OC
InChIInChI=1S/C26H20N2O5/c1-31-23-11-19-14-27-13-18(20(19)12-24(23)32-2)9-15-3-8-22-21(10-15)28-25(33-22)16-4-6-17(7-5-16)26(29)30/h3-8,10-14H,9H2,1-2H3,(H,29,30)
InChIKeyQOCHYGPNGOZIQK-UHFFFAOYSA-N
XLogP5.35
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid (CID 90117672) is 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid is COc1cc2cncc(Cc3ccc4oc(-c5ccc(C(=O)O)cc5)nc4c3)c2cc1OC.
What is the InChIKey of 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid?
The InChIKey is QOCHYGPNGOZIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5/c1-31-23-11-19-14-27-13-18(20(19)12-24(23)32-2)9-15-3-8-22-21(10-15)28-25(33-22)16-4-6-17(7-5-16)26(29)30/h3-8,10-14H,9H2,1-2H3,(H,29,30).
What are the key properties of 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid?
4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid has a molecular weight of 440.46 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoic acid is sourced from PubChem (CID 90117672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).