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

C31H38N2O5 — CID 87677446

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

2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-[1-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 87677446) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-[1-(1-methylcyclohexyl)ethenyl]-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-[1-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• PubChem CID: 87677446
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-[1-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• SMILES: C=C(c1nc(CCOc2ccc3c(c2)C(C(=O)O)N(C(=O)C=CC=CC)CC3)c(C)o1)C1(C)CCCCC1
• InChI: InChI=1S/C31H38N2O5/c1-5-6-8-11-27(34)33-18-14-23-12-13-24(20-25(23)28(33)30(35)36)37-19-15-26-22(3)38-29(32-26)21(2)31(4)16-9-7-10-17-31/h5-6,8,11-13,20,28H,2,7,9-10,14-19H2,1,3-4H3,(H,35,36)
• InChIKey: YVYXSOPATRWBIG-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	6.23
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-[1-(1-methylcyclohexyl)ethenyl]-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-[1-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 87677446) is 2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-[1-(1-methylcyclohexyl)ethenyl]-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-[1-(1-methylcyclohexyl)ethenyl]-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-[1-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is C=C(c1nc(CCOc2ccc3c(c2)C(C(=O)O)N(C(=O)C=CC=CC)CC3)c(C)o1)C1(C)CCCCC1.

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

The InChIKey is YVYXSOPATRWBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-5-6-8-11-27(34)33-18-14-23-12-13-24(20-25(23)28(33)30(35)36)37-19-15-26-22(3)38-29(32-26)21(2)31(4)16-9-7-10-17-31/h5-6,8,11-13,20,28H,2,7,9-10,14-19H2,1,3-4H3,(H,35,36).

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

2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-[1-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 518.65 g/mol, XLogP of 6.23, 9 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-[1-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 87677446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).