2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide

C29H32F3N3O5 — CID 73294135

About 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 73294135) has the molecular formula C29H32F3N3O5 and a molecular weight of 559.59 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 73294135
• Molecular Formula: C29H32F3N3O5
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.23
• IUPAC Name: 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: COc1ccc(CC2c3cc(OCC(F)(F)F)c(OC)cc3CCN2CC(=O)NCc2cccnc2)cc1OC
• InChI: InChI=1S/C29H32F3N3O5/c1-37-24-7-6-19(12-25(24)38-2)11-23-22-14-27(40-18-29(30,31)32)26(39-3)13-21(22)8-10-35(23)17-28(36)34-16-20-5-4-9-33-15-20/h4-7,9,12-15,23H,8,10-11,16-18H2,1-3H3,(H,34,36)
• InChIKey: KFNSZWWIIUHELF-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 73294135) is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(CC2c3cc(OCC(F)(F)F)c(OC)cc3CCN2CC(=O)NCc2cccnc2)cc1OC.

What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is KFNSZWWIIUHELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O5/c1-37-24-7-6-19(12-25(24)38-2)11-23-22-14-27(40-18-29(30,31)32)26(39-3)13-21(22)8-10-35(23)17-28(36)34-16-20-5-4-9-33-15-20/h4-7,9,12-15,23H,8,10-11,16-18H2,1-3H3,(H,34,36).

What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?

2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 559.59 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 73294135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).