2-[[7-(4-benzylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid

C26H22N2O6 — CID 163321762

IUPAC2-[[7-(4-benzylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(Cc4ccccc4)cc3)cc12
InChIInChI=1S/C26H22N2O6/c1-33-26-21-14-19(11-12-20(21)24(31)23(28-26)25(32)27-15-22(29)30)34-18-9-7-17(8-10-18)13-16-5-3-2-4-6-16/h2-12,14,31H,13,15H2,1H3,(H,27,32)(H,29,30)
InChIKeyDFTJBCOEWZOUPK-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.15
Rot. Bonds8

About 2-[[7-(4-benzylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid

2-[[7-(4-benzylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 163321762) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[[7-(4-benzylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-(4-benzylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID163321762
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name2-[[7-(4-benzylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(Cc4ccccc4)cc3)cc12
InChIInChI=1S/C26H22N2O6/c1-33-26-21-14-19(11-12-20(21)24(31)23(28-26)25(32)27-15-22(29)30)34-18-9-7-17(8-10-18)13-16-5-3-2-4-6-16/h2-12,14,31H,13,15H2,1H3,(H,27,32)(H,29,30)
InChIKeyDFTJBCOEWZOUPK-UHFFFAOYSA-N
XLogP4.15
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-benzylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-(4-benzylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid (CID 163321762) is 2-[[7-(4-benzylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-(4-benzylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-(4-benzylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid is COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(Cc4ccccc4)cc3)cc12.
What is the InChIKey of 2-[[7-(4-benzylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is DFTJBCOEWZOUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-33-26-21-14-19(11-12-20(21)24(31)23(28-26)25(32)27-15-22(29)30)34-18-9-7-17(8-10-18)13-16-5-3-2-4-6-16/h2-12,14,31H,13,15H2,1H3,(H,27,32)(H,29,30).
What are the key properties of 2-[[7-(4-benzylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[7-(4-benzylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 458.47 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-benzylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 163321762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).