3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4,4a,5,6,7-octahydroisoquinolin-7-yl]-3-phenylpropanoic acid

C34H35N3O4 — CID 69414328

About 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4,4a,5,6,7-octahydroisoquinolin-7-yl]-3-phenylpropanoic acid

3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4,4a,5,6,7-octahydroisoquinolin-7-yl]-3-phenylpropanoic acid (PubChem CID 69414328) has the molecular formula C34H35N3O4 and a molecular weight of 549.67 g/mol. Its IUPAC name is 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4,4a,5,6,7-octahydroisoquinolin-7-yl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4,4a,5,6,7-octahydroisoquinolin-7-yl]-3-phenylpropanoic acid
• PubChem CID: 69414328
• Molecular Formula: C34H35N3O4
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.26
• IUPAC Name: 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4,4a,5,6,7-octahydroisoquinolin-7-yl]-3-phenylpropanoic acid
• SMILES: Cc1ccccc1Nc1nc2ccc(CC(=O)C3NCCC4CCC(C(CC(=O)O)c5ccccc5)C=C43)cc2o1
• InChI: InChI=1S/C34H35N3O4/c1-21-7-5-6-10-28(21)36-34-37-29-14-11-22(18-31(29)41-34)17-30(38)33-27-19-25(13-12-24(27)15-16-35-33)26(20-32(39)40)23-8-3-2-4-9-23/h2-11,14,18-19,24-26,33,35H,12-13,15-17,20H2,1H3,(H,36,37)(H,39,40)
• InChIKey: LGPNNYHRSRGGLY-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 104.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4,4a,5,6,7-octahydroisoquinolin-7-yl]-3-phenylpropanoic acid?

The IUPAC name of 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4,4a,5,6,7-octahydroisoquinolin-7-yl]-3-phenylpropanoic acid (CID 69414328) is 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4,4a,5,6,7-octahydroisoquinolin-7-yl]-3-phenylpropanoic acid.

What is the SMILES notation for 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4,4a,5,6,7-octahydroisoquinolin-7-yl]-3-phenylpropanoic acid?

The canonical SMILES for 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4,4a,5,6,7-octahydroisoquinolin-7-yl]-3-phenylpropanoic acid is Cc1ccccc1Nc1nc2ccc(CC(=O)C3NCCC4CCC(C(CC(=O)O)c5ccccc5)C=C43)cc2o1.

What is the InChIKey of 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4,4a,5,6,7-octahydroisoquinolin-7-yl]-3-phenylpropanoic acid?

The InChIKey is LGPNNYHRSRGGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O4/c1-21-7-5-6-10-28(21)36-34-37-29-14-11-22(18-31(29)41-34)17-30(38)33-27-19-25(13-12-24(27)15-16-35-33)26(20-32(39)40)23-8-3-2-4-9-23/h2-11,14,18-19,24-26,33,35H,12-13,15-17,20H2,1H3,(H,36,37)(H,39,40).

What are the key properties of 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4,4a,5,6,7-octahydroisoquinolin-7-yl]-3-phenylpropanoic acid?

3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4,4a,5,6,7-octahydroisoquinolin-7-yl]-3-phenylpropanoic acid has a molecular weight of 549.67 g/mol, XLogP of 6.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4,4a,5,6,7-octahydroisoquinolin-7-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 69414328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).