2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide

C28H32N2O7 — CID 51052335

About 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide

2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 51052335) has the molecular formula C28H32N2O7 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide
• PubChem CID: 51052335
• Molecular Formula: C28H32N2O7
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.22
• IUPAC Name: 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide
• SMILES: COc1ccc(CCNC(=O)COc2coc(CN3CCc4cc(OC)c(OC)cc4C3)cc2=O)cc1
• InChI: InChI=1S/C28H32N2O7/c1-33-22-6-4-19(5-7-22)8-10-29-28(32)18-37-27-17-36-23(14-24(27)31)16-30-11-9-20-12-25(34-2)26(35-3)13-21(20)15-30/h4-7,12-14,17H,8-11,15-16,18H2,1-3H3,(H,29,32)
• InChIKey: HJJBCSQCQKKITA-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 99.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 51052335) is 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)COc2coc(CN3CCc4cc(OC)c(OC)cc4C3)cc2=O)cc1.

What is the InChIKey of 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide?

The InChIKey is HJJBCSQCQKKITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O7/c1-33-22-6-4-19(5-7-22)8-10-29-28(32)18-37-27-17-36-23(14-24(27)31)16-30-11-9-20-12-25(34-2)26(35-3)13-21(20)15-30/h4-7,12-14,17H,8-11,15-16,18H2,1-3H3,(H,29,32).

What are the key properties of 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide?

2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 508.57 g/mol, XLogP of 2.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 51052335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).