2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C29H30N2O5 — CID 87971452

About 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 87971452) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• PubChem CID: 87971452
• Molecular Formula: C29H30N2O5
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• SMILES: CC=CC=CC(=O)N1CCc2ccc(OCCc3nc(-c4ccccc4C)oc3C)cc2C1C(=O)O
• InChI: InChI=1S/C29H30N2O5/c1-4-5-6-11-26(32)31-16-14-21-12-13-22(18-24(21)27(31)29(33)34)35-17-15-25-20(3)36-28(30-25)23-10-8-7-9-19(23)2/h4-13,18,27H,14-17H2,1-3H3,(H,33,34)
• InChIKey: YIJHUEAYIXPMND-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 87971452) is 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

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

The canonical SMILES for 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC=CC=CC(=O)N1CCc2ccc(OCCc3nc(-c4ccccc4C)oc3C)cc2C1C(=O)O.

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

The InChIKey is YIJHUEAYIXPMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-4-5-6-11-26(32)31-16-14-21-12-13-22(18-24(21)27(31)29(33)34)35-17-15-25-20(3)36-28(30-25)23-10-8-7-9-19(23)2/h4-13,18,27H,14-17H2,1-3H3,(H,33,34).

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

2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 486.57 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 87971452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).