2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide

C28H30N2O3 — CID 53011565

About 2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide

2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 53011565) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
• PubChem CID: 53011565
• Molecular Formula: C28H30N2O3
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.23
• IUPAC Name: 2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
• SMILES: CCOc1cccc(CN2C(=O)c3ccccc3CC2(C)C(=O)NCc2ccc(C)cc2)c1
• InChI: InChI=1S/C28H30N2O3/c1-4-33-24-10-7-8-22(16-24)19-30-26(31)25-11-6-5-9-23(25)17-28(30,3)27(32)29-18-21-14-12-20(2)13-15-21/h5-16H,4,17-19H2,1-3H3,(H,29,32)
• InChIKey: NPRTVZFBDXTXDI-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?

The IUPAC name of 2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (CID 53011565) is 2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is CCOc1cccc(CN2C(=O)c3ccccc3CC2(C)C(=O)NCc2ccc(C)cc2)c1.

What is the InChIKey of 2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?

The InChIKey is NPRTVZFBDXTXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-4-33-24-10-7-8-22(16-24)19-30-26(31)25-11-6-5-9-23(25)17-28(30,3)27(32)29-18-21-14-12-20(2)13-15-21/h5-16H,4,17-19H2,1-3H3,(H,29,32).

What are the key properties of 2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?

2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 53011565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).