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

C30H29N3O2 — CID 42849780

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

2-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 42849780) has the molecular formula C30H29N3O2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 42849780
• Molecular Formula: C30H29N3O2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.23
• IUPAC Name: 2-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: O=C(COc1ccc2c(c1)C(c1ccccc1)N(Cc1ccccc1)CC2)NCc1cccnc1
• InChI: InChI=1S/C30H29N3O2/c34-29(32-20-24-10-7-16-31-19-24)22-35-27-14-13-25-15-17-33(21-23-8-3-1-4-9-23)30(28(25)18-27)26-11-5-2-6-12-26/h1-14,16,18-19,30H,15,17,20-22H2,(H,32,34)
• InChIKey: QGQFKZUCJHBBDK-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide (CID 42849780) is 2-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide.

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

The canonical SMILES for 2-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide is O=C(COc1ccc2c(c1)C(c1ccccc1)N(Cc1ccccc1)CC2)NCc1cccnc1.

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

The InChIKey is QGQFKZUCJHBBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2/c34-29(32-20-24-10-7-16-31-19-24)22-35-27-14-13-25-15-17-33(21-23-8-3-1-4-9-23)30(28(25)18-27)26-11-5-2-6-12-26/h1-14,16,18-19,30H,15,17,20-22H2,(H,32,34).

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

2-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 463.58 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 42849780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).