2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid

C20H17N3O4 — CID 138377869

IUPAC2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid
SMILESCOc1ccc(-c2nccn2-c2ccc3c(c2)C(=O)NCC3)cc1C(=O)O
InChIInChI=1S/C20H17N3O4/c1-27-17-5-3-13(10-16(17)20(25)26)18-21-8-9-23(18)14-4-2-12-6-7-22-19(24)15(12)11-14/h2-5,8-11H,6-7H2,1H3,(H,22,24)(H,25,26)
InChIKeyITWLTRTXBIECOJ-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.53
Rot. Bonds4

About 2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid

2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid (PubChem CID 138377869) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid
PubChem CID138377869
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid
SMILESCOc1ccc(-c2nccn2-c2ccc3c(c2)C(=O)NCC3)cc1C(=O)O
InChIInChI=1S/C20H17N3O4/c1-27-17-5-3-13(10-16(17)20(25)26)18-21-8-9-23(18)14-4-2-12-6-7-22-19(24)15(12)11-14/h2-5,8-11H,6-7H2,1H3,(H,22,24)(H,25,26)
InChIKeyITWLTRTXBIECOJ-UHFFFAOYSA-N
XLogP2.53
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid?
The IUPAC name of 2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid (CID 138377869) is 2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid is COc1ccc(-c2nccn2-c2ccc3c(c2)C(=O)NCC3)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid?
The InChIKey is ITWLTRTXBIECOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-27-17-5-3-13(10-16(17)20(25)26)18-21-8-9-23(18)14-4-2-12-6-7-22-19(24)15(12)11-14/h2-5,8-11H,6-7H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid?
2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid has a molecular weight of 363.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)imidazol-2-yl]benzoic acid is sourced from PubChem (CID 138377869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).