2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide

C24H27N3O4 — CID 51938149

About 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide (PubChem CID 51938149) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide
• PubChem CID: 51938149
• Molecular Formula: C24H27N3O4
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.20
• IUPAC Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide
• SMILES: COCCNC(=O)Cc1ccc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1
• InChI: InChI=1S/C24H27N3O4/c1-17(28)27-13-11-19-5-3-4-6-21(19)22(27)16-24(30)26-20-9-7-18(8-10-20)15-23(29)25-12-14-31-2/h3-11,13,22H,12,14-16H2,1-2H3,(H,25,29)(H,26,30)/t22-/m0/s1
• InChIKey: PLNIQEOYNSOJIE-QFIPXVFZSA-N
• XLogP: 2.89
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide?

The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide (CID 51938149) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide.

What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide?

The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide is COCCNC(=O)Cc1ccc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1.

What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide?

The InChIKey is PLNIQEOYNSOJIE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-17(28)27-13-11-19-5-3-4-6-21(19)22(27)16-24(30)26-20-9-7-18(8-10-20)15-23(29)25-12-14-31-2/h3-11,13,22H,12,14-16H2,1-2H3,(H,25,29)(H,26,30)/t22-/m0/s1.

What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide?

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide has a molecular weight of 421.50 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide is sourced from PubChem (CID 51938149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).