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

C16H16N2O4 — CID 120976569

IUPAC2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1noc(C)c1C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-9-14(10(2)22-17-9)15(19)18-8-12-6-4-3-5-11(12)7-13(18)16(20)21/h3-6,13H,7-8H2,1-2H3,(H,20,21)
InChIKeyVBAXKIBLKMBTRY-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.94
Rot. Bonds2

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

2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 120976569) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID120976569
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1noc(C)c1C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-9-14(10(2)22-17-9)15(19)18-8-12-6-4-3-5-11(12)7-13(18)16(20)21/h3-6,13H,7-8H2,1-2H3,(H,20,21)
InChIKeyVBAXKIBLKMBTRY-UHFFFAOYSA-N
XLogP1.94
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 120976569) is 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1noc(C)c1C(=O)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is VBAXKIBLKMBTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9-14(10(2)22-17-9)15(19)18-8-12-6-4-3-5-11(12)7-13(18)16(20)21/h3-6,13H,7-8H2,1-2H3,(H,20,21).
What are the key properties of 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 120976569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).