N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide

C24H32N4O3 — CID 7645538

About N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide

N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide (PubChem CID 7645538) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide.

Molecular Properties

• Compound Name: N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide
• PubChem CID: 7645538
• Molecular Formula: C24H32N4O3
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.25
• IUPAC Name: N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide
• SMILES: CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCCCO)N2CCc3ccccc3C2)cc1
• InChI: InChI=1S/C24H32N4O3/c1-27(2)21-10-8-19(9-11-21)22(16-26-24(31)23(30)25-13-5-15-29)28-14-12-18-6-3-4-7-20(18)17-28/h3-4,6-11,22,29H,5,12-17H2,1-2H3,(H,25,30)(H,26,31)/t22-/m1/s1
• InChIKey: QKIRGRNCOSMOTD-JOCHJYFZSA-N
• XLogP: 1.47
• TPSA: 84.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide?

The IUPAC name of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide (CID 7645538) is N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide.

What is the SMILES notation for N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide?

The canonical SMILES for N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide is CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCCCO)N2CCc3ccccc3C2)cc1.

What is the InChIKey of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide?

The InChIKey is QKIRGRNCOSMOTD-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-27(2)21-10-8-19(9-11-21)22(16-26-24(31)23(30)25-13-5-15-29)28-14-12-18-6-3-4-7-20(18)17-28/h3-4,6-11,22,29H,5,12-17H2,1-2H3,(H,25,30)(H,26,31)/t22-/m1/s1.

What are the key properties of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide?

N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide has a molecular weight of 424.55 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide is sourced from PubChem (CID 7645538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).