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

C25H33NO4 — CID 4623559

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

1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (PubChem CID 4623559) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
• PubChem CID: 4623559
• Molecular Formula: C25H33NO4
• Molecular Weight: 411.54 g/mol
• Exact Mass: 411.24
• IUPAC Name: 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
• SMILES: CCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1cc(C)cc(C)c1
• InChI: InChI=1S/C25H33NO4/c1-6-7-8-25(27)26-10-9-19-14-23(28-4)24(29-5)15-21(19)22(26)16-30-20-12-17(2)11-18(3)13-20/h11-15,22H,6-10,16H2,1-5H3
• InChIKey: BGWCGZMCFUGSEZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (CID 4623559) is 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.

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

The canonical SMILES for 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is CCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1cc(C)cc(C)c1.

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

The InChIKey is BGWCGZMCFUGSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-6-7-8-25(27)26-10-9-19-14-23(28-4)24(29-5)15-21(19)22(26)16-30-20-12-17(2)11-18(3)13-20/h11-15,22H,6-10,16H2,1-5H3.

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

1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one has a molecular weight of 411.54 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is sourced from PubChem (CID 4623559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).