7-[4-[[5-cyclobutyl-3-[(2,6-dimethylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid

C33H32N2O5 — CID 89275468

About 7-[4-[[5-cyclobutyl-3-[(2,6-dimethylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid

7-[4-[[5-cyclobutyl-3-[(2,6-dimethylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid (PubChem CID 89275468) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 7-[4-[[5-cyclobutyl-3-[(2,6-dimethylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[5-cyclobutyl-3-[(2,6-dimethylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid
• PubChem CID: 89275468
• Molecular Formula: C33H32N2O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.23
• IUPAC Name: 7-[4-[[5-cyclobutyl-3-[(2,6-dimethylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid
• SMILES: Cc1cccc(C)c1OCC1=NOC(C2CCC2)C1COc1ccc(-c2ccc3cc(C(=O)O)ncc3c2)cc1
• InChI: InChI=1S/C33H32N2O5/c1-20-5-3-6-21(2)31(20)39-19-30-28(32(40-35-30)23-7-4-8-23)18-38-27-13-11-22(12-14-27)24-9-10-25-16-29(33(36)37)34-17-26(25)15-24/h3,5-6,9-17,23,28,32H,4,7-8,18-19H2,1-2H3,(H,36,37)
• InChIKey: VPHOPPLDYKNUSK-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 90.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[5-cyclobutyl-3-[(2,6-dimethylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[5-cyclobutyl-3-[(2,6-dimethylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid (CID 89275468) is 7-[4-[[5-cyclobutyl-3-[(2,6-dimethylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[5-cyclobutyl-3-[(2,6-dimethylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[5-cyclobutyl-3-[(2,6-dimethylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid is Cc1cccc(C)c1OCC1=NOC(C2CCC2)C1COc1ccc(-c2ccc3cc(C(=O)O)ncc3c2)cc1.

What is the InChIKey of 7-[4-[[5-cyclobutyl-3-[(2,6-dimethylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid?

The InChIKey is VPHOPPLDYKNUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5/c1-20-5-3-6-21(2)31(20)39-19-30-28(32(40-35-30)23-7-4-8-23)18-38-27-13-11-22(12-14-27)24-9-10-25-16-29(33(36)37)34-17-26(25)15-24/h3,5-6,9-17,23,28,32H,4,7-8,18-19H2,1-2H3,(H,36,37).

What are the key properties of 7-[4-[[5-cyclobutyl-3-[(2,6-dimethylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid?

7-[4-[[5-cyclobutyl-3-[(2,6-dimethylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid has a molecular weight of 536.63 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[5-cyclobutyl-3-[(2,6-dimethylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 89275468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).