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

C27H32N2O5 — CID 90898387

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

2-hexa-2,4-dienoyl-7-[2-(2-hex-1-enyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 90898387) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-hexa-2,4-dienoyl-7-[2-(2-hex-1-enyl-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-(2-hex-1-enyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• PubChem CID: 90898387
• Molecular Formula: C27H32N2O5
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.23
• IUPAC Name: 2-hexa-2,4-dienoyl-7-[2-(2-hex-1-enyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• SMILES: CC=CC=CC(=O)N1CCc2ccc(OCCc3coc(C=CCCCC)n3)cc2C1C(=O)O
• InChI: InChI=1S/C27H32N2O5/c1-3-5-7-9-10-24-28-21(19-34-24)15-17-33-22-13-12-20-14-16-29(25(30)11-8-6-4-2)26(27(31)32)23(20)18-22/h4,6,8-13,18-19,26H,3,5,7,14-17H2,1-2H3,(H,31,32)
• InChIKey: VQMDWCXYGMUUHK-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-hex-1-enyl-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-(2-hex-1-enyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 90898387) is 2-hexa-2,4-dienoyl-7-[2-(2-hex-1-enyl-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-(2-hex-1-enyl-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-(2-hex-1-enyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC=CC=CC(=O)N1CCc2ccc(OCCc3coc(C=CCCCC)n3)cc2C1C(=O)O.

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

The InChIKey is VQMDWCXYGMUUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-3-5-7-9-10-24-28-21(19-34-24)15-17-33-22-13-12-20-14-16-29(25(30)11-8-6-4-2)26(27(31)32)23(20)18-22/h4,6,8-13,18-19,26H,3,5,7,14-17H2,1-2H3,(H,31,32).

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

2-hexa-2,4-dienoyl-7-[2-(2-hex-1-enyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 464.56 g/mol, XLogP of 5.14, 11 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-(2-hex-1-enyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 90898387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).