2-[[7-(4-benzoyl-2,6-dimethylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid

C28H24N2O7 — CID 163321766

IUPAC2-[[7-(4-benzoyl-2,6-dimethylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4ccccc4)cc3C)cc12
InChIInChI=1S/C28H24N2O7/c1-15-11-18(24(33)17-7-5-4-6-8-17)12-16(2)26(15)37-19-9-10-20-21(13-19)28(36-3)30-23(25(20)34)27(35)29-14-22(31)32/h4-13,34H,14H2,1-3H3,(H,29,35)(H,31,32)
InChIKeyZURHRNFVXRVJAN-UHFFFAOYSA-N
MW500.51 g/mol
LogP4.40
Rot. Bonds8

About 2-[[7-(4-benzoyl-2,6-dimethylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid

2-[[7-(4-benzoyl-2,6-dimethylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 163321766) has the molecular formula C28H24N2O7 and a molecular weight of 500.51 g/mol. Its IUPAC name is 2-[[7-(4-benzoyl-2,6-dimethylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-(4-benzoyl-2,6-dimethylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID163321766
Molecular FormulaC28H24N2O7
Molecular Weight500.51 g/mol
Exact Mass500.16
IUPAC Name2-[[7-(4-benzoyl-2,6-dimethylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4ccccc4)cc3C)cc12
InChIInChI=1S/C28H24N2O7/c1-15-11-18(24(33)17-7-5-4-6-8-17)12-16(2)26(15)37-19-9-10-20-21(13-19)28(36-3)30-23(25(20)34)27(35)29-14-22(31)32/h4-13,34H,14H2,1-3H3,(H,29,35)(H,31,32)
InChIKeyZURHRNFVXRVJAN-UHFFFAOYSA-N
XLogP4.40
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-benzoyl-2,6-dimethylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-(4-benzoyl-2,6-dimethylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid (CID 163321766) is 2-[[7-(4-benzoyl-2,6-dimethylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-(4-benzoyl-2,6-dimethylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-(4-benzoyl-2,6-dimethylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid is COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4ccccc4)cc3C)cc12.
What is the InChIKey of 2-[[7-(4-benzoyl-2,6-dimethylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is ZURHRNFVXRVJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O7/c1-15-11-18(24(33)17-7-5-4-6-8-17)12-16(2)26(15)37-19-9-10-20-21(13-19)28(36-3)30-23(25(20)34)27(35)29-14-22(31)32/h4-13,34H,14H2,1-3H3,(H,29,35)(H,31,32).
What are the key properties of 2-[[7-(4-benzoyl-2,6-dimethylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[7-(4-benzoyl-2,6-dimethylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 500.51 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-benzoyl-2,6-dimethylphenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 163321766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).