1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one

C26H35NO4 — CID 5184794

About 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one

1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one (PubChem CID 5184794) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
• PubChem CID: 5184794
• Molecular Formula: C26H35NO4
• Molecular Weight: 425.57 g/mol
• Exact Mass: 425.26
• IUPAC Name: 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
• SMILES: COc1cc2c(cc1OC)C(COc1ccc(C(C)C)cc1)N(C(=O)CC(C)C)CC2
• InChI: InChI=1S/C26H35NO4/c1-17(2)13-26(28)27-12-11-20-14-24(29-5)25(30-6)15-22(20)23(27)16-31-21-9-7-19(8-10-21)18(3)4/h7-10,14-15,17-18,23H,11-13,16H2,1-6H3
• InChIKey: DURYVLLQMIKOTG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.57
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one (CID 5184794) is 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one.

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

The canonical SMILES for 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one is COc1cc2c(cc1OC)C(COc1ccc(C(C)C)cc1)N(C(=O)CC(C)C)CC2.

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

The InChIKey is DURYVLLQMIKOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-17(2)13-26(28)27-12-11-20-14-24(29-5)25(30-6)15-22(20)23(27)16-31-21-9-7-19(8-10-21)18(3)4/h7-10,14-15,17-18,23H,11-13,16H2,1-6H3.

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

1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one has a molecular weight of 425.57 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 5184794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).