7-[2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethoxy]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C24H27F3N2O5 — CID 68582003

About 7-[2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethoxy]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

7-[2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethoxy]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 68582003) has the molecular formula C24H27F3N2O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is 7-[2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethoxy]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: 7-[2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethoxy]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• PubChem CID: 68582003
• Molecular Formula: C24H27F3N2O5
• Molecular Weight: 480.48 g/mol
• Exact Mass: 480.19
• IUPAC Name: 7-[2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethoxy]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• SMILES: CCCC=Cc1nc(CCOc2ccc3c(c2)C(C(=O)O)N(C(=O)CC(F)(F)F)CC3)c(C)o1
• InChI: InChI=1S/C24H27F3N2O5/c1-3-4-5-6-20-28-19(15(2)34-20)10-12-33-17-8-7-16-9-11-29(21(30)14-24(25,26)27)22(23(31)32)18(16)13-17/h5-8,13,22H,3-4,9-12,14H2,1-2H3,(H,31,32)
• InChIKey: DVIJMBWIJSTYKH-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethoxy]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The IUPAC name of 7-[2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethoxy]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 68582003) is 7-[2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethoxy]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

What is the SMILES notation for 7-[2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethoxy]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The canonical SMILES for 7-[2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethoxy]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CCCC=Cc1nc(CCOc2ccc3c(c2)C(C(=O)O)N(C(=O)CC(F)(F)F)CC3)c(C)o1.

What is the InChIKey of 7-[2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethoxy]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The InChIKey is DVIJMBWIJSTYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O5/c1-3-4-5-6-20-28-19(15(2)34-20)10-12-33-17-8-7-16-9-11-29(21(30)14-24(25,26)27)22(23(31)32)18(16)13-17/h5-8,13,22H,3-4,9-12,14H2,1-2H3,(H,31,32).

What are the key properties of 7-[2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethoxy]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

7-[2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethoxy]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 480.48 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(5-methyl-2-pent-1-enyl-1,3-oxazol-4-yl)ethoxy]-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 68582003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).