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

C31H33ClN2O2 — CID 135329456

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

N-[6-(chloromethyl)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide (PubChem CID 135329456) has the molecular formula C31H33ClN2O2 and a molecular weight of 501.07 g/mol. Its IUPAC name is N-[6-(chloromethyl)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[6-(chloromethyl)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
• PubChem CID: 135329456
• Molecular Formula: C31H33ClN2O2
• Molecular Weight: 501.07 g/mol
• Exact Mass: 500.22
• IUPAC Name: N-[6-(chloromethyl)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(CCl)ccc34)cc2)cc1C
• InChI: InChI=1S/C31H33ClN2O2/c1-21-16-25(11-13-28(21)36-5)24-9-6-22(7-10-24)20-34(29(35)18-31(2,3)4)30-27-12-8-23(19-32)17-26(27)14-15-33-30/h6-17H,18-20H2,1-5H3
• InChIKey: ZNGWVNPUVDTHDU-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.07
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[6-(chloromethyl)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide (CID 135329456) is N-[6-(chloromethyl)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide.

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

The canonical SMILES for N-[6-(chloromethyl)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(CCl)ccc34)cc2)cc1C.

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

The InChIKey is ZNGWVNPUVDTHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O2/c1-21-16-25(11-13-28(21)36-5)24-9-6-22(7-10-24)20-34(29(35)18-31(2,3)4)30-27-12-8-23(19-32)17-26(27)14-15-33-30/h6-17H,18-20H2,1-5H3.

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

N-[6-(chloromethyl)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide has a molecular weight of 501.07 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(chloromethyl)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 135329456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).