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

C31H40N2O5S — CID 91231651

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

7-[2-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 91231651) has the molecular formula C31H40N2O5S and a molecular weight of 552.74 g/mol. Its IUPAC name is 7-[2-[2-(5-tert-butylsulfanylpent-1-enyl)-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-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• PubChem CID: 91231651
• Molecular Formula: C31H40N2O5S
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.27
• IUPAC Name: 7-[2-[2-(5-tert-butylsulfanylpent-1-enyl)-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=CCCCSC(C)(C)C)oc3C)cc2C1C(=O)O
• InChI: InChI=1S/C31H40N2O5S/c1-6-7-9-13-28(34)33-18-16-23-14-15-24(21-25(23)29(33)30(35)36)37-19-17-26-22(2)38-27(32-26)12-10-8-11-20-39-31(3,4)5/h6-7,9-10,12-15,21,29H,8,11,16-20H2,1-5H3,(H,35,36)
• InChIKey: OZQGNIAIRHJDMN-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 7-[2-[2-(5-tert-butylsulfanylpent-1-enyl)-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-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 91231651) is 7-[2-[2-(5-tert-butylsulfanylpent-1-enyl)-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-(5-tert-butylsulfanylpent-1-enyl)-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-(5-tert-butylsulfanylpent-1-enyl)-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=CCCCSC(C)(C)C)oc3C)cc2C1C(=O)O.

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

The InChIKey is OZQGNIAIRHJDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O5S/c1-6-7-9-13-28(34)33-18-16-23-14-15-24(21-25(23)29(33)30(35)36)37-19-17-26-22(2)38-27(32-26)12-10-8-11-20-39-31(3,4)5/h6-7,9-10,12-15,21,29H,8,11,16-20H2,1-5H3,(H,35,36).

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

7-[2-[2-(5-tert-butylsulfanylpent-1-enyl)-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 552.74 g/mol, XLogP of 6.57, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-(5-tert-butylsulfanylpent-1-enyl)-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 91231651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).