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

C30H36N2O5 — CID 72831427

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

7-[2-[2-(2-cyclohexylethenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 72831427) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is 7-[2-[2-(2-cyclohexylethenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: 7-[2-[2-(2-cyclohexylethenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• PubChem CID: 72831427
• Molecular Formula: C30H36N2O5
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.26
• IUPAC Name: 7-[2-[2-(2-cyclohexylethenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• SMILES: CC=CC=CC(=O)N1CCc2ccc(OCCc3nc(C=CC4CCCCC4)oc3C)cc2C1C(=O)O
• InChI: InChI=1S/C30H36N2O5/c1-3-4-6-11-28(33)32-18-16-23-13-14-24(20-25(23)29(32)30(34)35)36-19-17-26-21(2)37-27(31-26)15-12-22-9-7-5-8-10-22/h3-4,6,11-15,20,22,29H,5,7-10,16-19H2,1-2H3,(H,34,35)
• InChIKey: LYVUVCYRYFWMHL-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	5.84
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 7-[2-[2-(2-cyclohexylethenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The IUPAC name of 7-[2-[2-(2-cyclohexylethenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 72831427) is 7-[2-[2-(2-cyclohexylethenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

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

The canonical SMILES for 7-[2-[2-(2-cyclohexylethenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC=CC=CC(=O)N1CCc2ccc(OCCc3nc(C=CC4CCCCC4)oc3C)cc2C1C(=O)O.

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

The InChIKey is LYVUVCYRYFWMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-3-4-6-11-28(33)32-18-16-23-13-14-24(20-25(23)29(32)30(34)35)36-19-17-26-21(2)37-27(31-26)15-12-22-9-7-5-8-10-22/h3-4,6,11-15,20,22,29H,5,7-10,16-19H2,1-2H3,(H,34,35).

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

7-[2-[2-(2-cyclohexylethenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 504.63 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-(2-cyclohexylethenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 72831427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).