[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C28H33NO4 — CID 21046324

About [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 21046324) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

• Compound Name: [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
• PubChem CID: 21046324
• Molecular Formula: C28H33NO4
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.24
• IUPAC Name: [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
• SMILES: COc1cc2c(cc1OC)CN(C(=O)c1ccc(Cc3cc(C(C)(C)C)ccc3C)o1)CC2
• InChI: InChI=1S/C28H33NO4/c1-18-7-8-22(28(2,3)4)13-20(18)14-23-9-10-24(33-23)27(30)29-12-11-19-15-25(31-5)26(32-6)16-21(19)17-29/h7-10,13,15-16H,11-12,14,17H2,1-6H3
• InChIKey: KIACJRSJDPWFFN-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 51.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The IUPAC name of [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 21046324) is [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

What is the SMILES notation for [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The canonical SMILES for [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1ccc(Cc3cc(C(C)(C)C)ccc3C)o1)CC2.

What is the InChIKey of [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The InChIKey is KIACJRSJDPWFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-18-7-8-22(28(2,3)4)13-20(18)14-23-9-10-24(33-23)27(30)29-12-11-19-15-25(31-5)26(32-6)16-21(19)17-29/h7-10,13,15-16H,11-12,14,17H2,1-6H3.

What are the key properties of [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 447.58 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 21046324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).