N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide

C35H43N3O3 — CID 146503802

About N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide

N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide (PubChem CID 146503802) has the molecular formula C35H43N3O3 and a molecular weight of 553.75 g/mol. Its IUPAC name is N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
• PubChem CID: 146503802
• Molecular Formula: C35H43N3O3
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.33
• IUPAC Name: N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
• SMILES: COc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(OCCCN(C)C)ccc34)cc2)cc1C
• InChI: InChI=1S/C35H43N3O3/c1-25-21-28(13-16-32(25)40-7)27-11-9-26(10-12-27)24-38(33(39)23-35(2,3)4)34-31-15-14-30(22-29(31)17-18-36-34)41-20-8-19-37(5)6/h9-18,21-22H,8,19-20,23-24H2,1-7H3
• InChIKey: MTHXCXZTNBAULC-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide (CID 146503802) is N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide is COc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(OCCCN(C)C)ccc34)cc2)cc1C.

What is the InChIKey of N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide?

The InChIKey is MTHXCXZTNBAULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O3/c1-25-21-28(13-16-32(25)40-7)27-11-9-26(10-12-27)24-38(33(39)23-35(2,3)4)34-31-15-14-30(22-29(31)17-18-36-34)41-20-8-19-37(5)6/h9-18,21-22H,8,19-20,23-24H2,1-7H3.

What are the key properties of N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide?

N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide has a molecular weight of 553.75 g/mol, XLogP of 7.52, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 146503802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).