N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide

C27H28N2O4 — CID 22599915

About N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide

N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 22599915) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 22599915
• Molecular Formula: C27H28N2O4
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.20
• IUPAC Name: N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)CC2
• InChI: InChI=1S/C27H28N2O4/c1-32-24-16-21-13-14-29(18-22(21)17-25(24)33-2)27(31)23(15-19-9-5-3-6-10-19)28-26(30)20-11-7-4-8-12-20/h3-12,16-17,23H,13-15,18H2,1-2H3,(H,28,30)
• InChIKey: MPRLBEIUDYJANI-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide?

The IUPAC name of N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide (CID 22599915) is N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide.

What is the SMILES notation for N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide?

The canonical SMILES for N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide is COc1cc2c(cc1OC)CN(C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)CC2.

What is the InChIKey of N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide?

The InChIKey is MPRLBEIUDYJANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-32-24-16-21-13-14-29(18-22(21)17-25(24)33-2)27(31)23(15-19-9-5-3-6-10-19)28-26(30)20-11-7-4-8-12-20/h3-12,16-17,23H,13-15,18H2,1-2H3,(H,28,30).

What are the key properties of N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide?

N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 444.53 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 22599915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).