2-[1-[(3-bromo-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide

C30H33BrN2O5 — CID 22742836

About 2-[1-[(3-bromo-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide

2-[1-[(3-bromo-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide (PubChem CID 22742836) has the molecular formula C30H33BrN2O5 and a molecular weight of 581.51 g/mol. Its IUPAC name is 2-[1-[(3-bromo-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[(3-bromo-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide
• PubChem CID: 22742836
• Molecular Formula: C30H33BrN2O5
• Molecular Weight: 581.51 g/mol
• Exact Mass: 580.16
• IUPAC Name: 2-[1-[(3-bromo-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC2c3ccccc3CC2O)cc1Br
• InChI: InChI=1S/C30H33BrN2O5/c1-36-26-9-8-18(12-23(26)31)13-24-22-16-28(38-3)27(37-2)15-20(22)10-11-33(24)17-29(35)32-30-21-7-5-4-6-19(21)14-25(30)34/h4-9,12,15-16,24-25,30,34H,10-11,13-14,17H2,1-3H3,(H,32,35)
• InChIKey: MQWGXVZBLZMRHC-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.51
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(3-bromo-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide (CID 22742836) is 2-[1-[(3-bromo-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide.

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

The canonical SMILES for 2-[1-[(3-bromo-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC2c3ccccc3CC2O)cc1Br.

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

The InChIKey is MQWGXVZBLZMRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN2O5/c1-36-26-9-8-18(12-23(26)31)13-24-22-16-28(38-3)27(37-2)15-20(22)10-11-33(24)17-29(35)32-30-21-7-5-4-6-19(21)14-25(30)34/h4-9,12,15-16,24-25,30,34H,10-11,13-14,17H2,1-3H3,(H,32,35).

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

2-[1-[(3-bromo-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide has a molecular weight of 581.51 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3-bromo-4-methoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide is sourced from PubChem (CID 22742836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).