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

C28H30N2O3 — CID 93071574

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

(3S)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 93071574) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (3S)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
• PubChem CID: 93071574
• Molecular Formula: C28H30N2O3
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.23
• IUPAC Name: (3S)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
• SMILES: CCOc1ccc(CN2C(=O)c3ccccc3C[C@@]2(C)C(=O)NCc2ccccc2C)cc1
• InChI: InChI=1S/C28H30N2O3/c1-4-33-24-15-13-21(14-16-24)19-30-26(31)25-12-8-7-10-22(25)17-28(30,3)27(32)29-18-23-11-6-5-9-20(23)2/h5-16H,4,17-19H2,1-3H3,(H,29,32)/t28-/m0/s1
• InChIKey: RPJHBYYBUDXCEH-NDEPHWFRSA-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 (3S)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (CID 93071574) is (3S)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.

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

The canonical SMILES for (3S)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is CCOc1ccc(CN2C(=O)c3ccccc3C[C@@]2(C)C(=O)NCc2ccccc2C)cc1.

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

The InChIKey is RPJHBYYBUDXCEH-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-4-33-24-15-13-21(14-16-24)19-30-26(31)25-12-8-7-10-22(25)17-28(30,3)27(32)29-18-23-11-6-5-9-20(23)2/h5-16H,4,17-19H2,1-3H3,(H,29,32)/t28-/m0/s1.

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

(3S)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(2-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 (3S)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 93071574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).