2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C23H22N2O4 — CID 119196063

About 2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119196063) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 119196063
• Molecular Formula: C23H22N2O4
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.16
• IUPAC Name: 2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: Cc1nc(CCC(=O)N2Cc3ccccc3CC2C(=O)O)oc1-c1ccccc1
• InChI: InChI=1S/C23H22N2O4/c1-15-22(16-7-3-2-4-8-16)29-20(24-15)11-12-21(26)25-14-18-10-6-5-9-17(18)13-19(25)23(27)28/h2-10,19H,11-14H2,1H3,(H,27,28)
• InChIKey: PQRPQPOAJSHUHE-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of 2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119196063) is 2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for 2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for 2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1nc(CCC(=O)N2Cc3ccccc3CC2C(=O)O)oc1-c1ccccc1.

What is the InChIKey of 2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is PQRPQPOAJSHUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-15-22(16-7-3-2-4-8-16)29-20(24-15)11-12-21(26)25-14-18-10-6-5-9-17(18)13-19(25)23(27)28/h2-10,19H,11-14H2,1H3,(H,27,28).

What are the key properties of 2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119196063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).