2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide

C28H25N3O5 — CID 42861147

About 2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide

2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide (PubChem CID 42861147) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
• PubChem CID: 42861147
• Molecular Formula: C28H25N3O5
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.18
• IUPAC Name: 2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
• SMILES: C=CCNC(=O)c1coc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2ccco2)CC3)n1
• InChI: InChI=1S/C28H25N3O5/c1-2-13-29-27(32)23-17-36-25(30-23)18-35-21-11-10-19-12-14-31(28(33)24-9-6-15-34-24)26(22(19)16-21)20-7-4-3-5-8-20/h2-11,15-17,26H,1,12-14,18H2,(H,29,32)
• InChIKey: VHRMONZCLAGDMO-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 97.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide (CID 42861147) is 2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide is C=CCNC(=O)c1coc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2ccco2)CC3)n1.

What is the InChIKey of 2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide?

The InChIKey is VHRMONZCLAGDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-2-13-29-27(32)23-17-36-25(30-23)18-35-21-11-10-19-12-14-31(28(33)24-9-6-15-34-24)26(22(19)16-21)20-7-4-3-5-8-20/h2-11,15-17,26H,1,12-14,18H2,(H,29,32).

What are the key properties of 2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide?

2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide has a molecular weight of 483.52 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42861147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).