2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(2-pyridin-2-ylethyl)acetamide

C27H29N3O3 — CID 42859778

About 2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(2-pyridin-2-ylethyl)acetamide

2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 42859778) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(2-pyridin-2-ylethyl)acetamide
• PubChem CID: 42859778
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: 2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(2-pyridin-2-ylethyl)acetamide
• SMILES: CCC(=O)N1CCc2ccc(OCC(=O)NCCc3ccccn3)cc2C1c1ccccc1
• InChI: InChI=1S/C27H29N3O3/c1-2-26(32)30-17-14-20-11-12-23(18-24(20)27(30)21-8-4-3-5-9-21)33-19-25(31)29-16-13-22-10-6-7-15-28-22/h3-12,15,18,27H,2,13-14,16-17,19H2,1H3,(H,29,31)
• InChIKey: LQEBOYQAMWIPSS-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(2-pyridin-2-ylethyl)acetamide?

The IUPAC name of 2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(2-pyridin-2-ylethyl)acetamide (CID 42859778) is 2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(2-pyridin-2-ylethyl)acetamide.

What is the SMILES notation for 2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(2-pyridin-2-ylethyl)acetamide?

The canonical SMILES for 2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(2-pyridin-2-ylethyl)acetamide is CCC(=O)N1CCc2ccc(OCC(=O)NCCc3ccccn3)cc2C1c1ccccc1.

What is the InChIKey of 2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(2-pyridin-2-ylethyl)acetamide?

The InChIKey is LQEBOYQAMWIPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-2-26(32)30-17-14-20-11-12-23(18-24(20)27(30)21-8-4-3-5-9-21)33-19-25(31)29-16-13-22-10-6-7-15-28-22/h3-12,15,18,27H,2,13-14,16-17,19H2,1H3,(H,29,31).

What are the key properties of 2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(2-pyridin-2-ylethyl)acetamide?

2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 443.55 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 42859778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).