5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid

C14H12N2O4 — CID 117218050

IUPAC5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCc3ccccc3C2)on1
InChIInChI=1S/C14H12N2O4/c17-13(12-7-11(14(18)19)15-20-12)16-6-5-9-3-1-2-4-10(9)8-16/h1-4,7H,5-6,8H2,(H,18,19)
InChIKeyLUSMVKFSBCVQPB-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.57
Rot. Bonds2

About 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid

5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117218050) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid
PubChem CID117218050
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCc3ccccc3C2)on1
InChIInChI=1S/C14H12N2O4/c17-13(12-7-11(14(18)19)15-20-12)16-6-5-9-3-1-2-4-10(9)8-16/h1-4,7H,5-6,8H2,(H,18,19)
InChIKeyLUSMVKFSBCVQPB-UHFFFAOYSA-N
XLogP1.57
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl(1,3-oxazol-5-yl)methanone
CID 96587626
3,4-dihydro-1H-isoquinolin-2-yl-(4-methylfuran-2-yl)methanone
CID 110852371
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397824
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylic acid
CID 43414633
3,4-dihydro-1H-isoquinolin-2-yl(1,2-oxazol-5-yl)methanone;trifluoromethylbenzene
CID 143814596
3,4-dihydro-1H-isoquinolin-2-yl-(4,5-dimethyl-1,2-oxazol-3-yl)methanone
CID 110852365
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidine-4-carboxylic acid
CID 117212978
[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 75403236
N-(5-phenyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108812671
3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 175729357
3,4-dihydro-1H-isoquinolin-2-yl(pyridazin-3-yl)methanone
CID 110852369
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-1H-pyrazol-3-yl)methanone
CID 20918269

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid (CID 117218050) is 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(C(=O)N2CCc3ccccc3C2)on1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is LUSMVKFSBCVQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-13(12-7-11(14(18)19)15-20-12)16-6-5-9-3-1-2-4-10(9)8-16/h1-4,7H,5-6,8H2,(H,18,19).
What are the key properties of 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid?
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117218050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).