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

C31H39NO4 — CID 3534675

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

1-adamantyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 3534675) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is 1-adamantyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: 1-adamantyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 3534675
• Molecular Formula: C31H39NO4
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.29
• IUPAC Name: 1-adamantyl-[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)C13CC4CC(CC(C4)C1)C3)CC2
• InChI: InChI=1S/C31H39NO4/c1-19-7-20(2)9-25(8-19)36-18-27-26-14-29(35-4)28(34-3)13-24(26)5-6-32(27)30(33)31-15-21-10-22(16-31)12-23(11-21)17-31/h7-9,13-14,21-23,27H,5-6,10-12,15-18H2,1-4H3
• InChIKey: CBDVBEQRLAAESX-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-adamantyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 3534675) is 1-adamantyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

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

The canonical SMILES for 1-adamantyl-[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)C13CC4CC(CC(C4)C1)C3)CC2.

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

The InChIKey is CBDVBEQRLAAESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO4/c1-19-7-20(2)9-25(8-19)36-18-27-26-14-29(35-4)28(34-3)13-24(26)5-6-32(27)30(33)31-15-21-10-22(16-31)12-23(11-21)17-31/h7-9,13-14,21-23,27H,5-6,10-12,15-18H2,1-4H3.

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

1-adamantyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 489.66 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantyl-[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 3534675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).