(5-bromofuran-2-yl)-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C25H26BrNO5 — CID 4167324

About (5-bromofuran-2-yl)-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(5-bromofuran-2-yl)-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 4167324) has the molecular formula C25H26BrNO5 and a molecular weight of 500.39 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: (5-bromofuran-2-yl)-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 4167324
• Molecular Formula: C25H26BrNO5
• Molecular Weight: 500.39 g/mol
• Exact Mass: 499.10
• IUPAC Name: (5-bromofuran-2-yl)-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)c1ccc(Br)o1)CC2
• InChI: InChI=1S/C25H26BrNO5/c1-15-9-16(2)11-18(10-15)31-14-20-19-13-23(30-4)22(29-3)12-17(19)7-8-27(20)25(28)21-5-6-24(26)32-21/h5-6,9-13,20H,7-8,14H2,1-4H3
• InChIKey: XTQMZFAHMKVRKL-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 61.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.39
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5-bromofuran-2-yl)-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 4167324) is (5-bromofuran-2-yl)-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

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

The canonical SMILES for (5-bromofuran-2-yl)-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)c1ccc(Br)o1)CC2.

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

The InChIKey is XTQMZFAHMKVRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO5/c1-15-9-16(2)11-18(10-15)31-14-20-19-13-23(30-4)22(29-3)12-17(19)7-8-27(20)25(28)21-5-6-24(26)32-21/h5-6,9-13,20H,7-8,14H2,1-4H3.

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

(5-bromofuran-2-yl)-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 500.39 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromofuran-2-yl)-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 4167324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).