N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine

C29H28ClN3OS — CID 162649573

About N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine

N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine (PubChem CID 162649573) has the molecular formula C29H28ClN3OS and a molecular weight of 502.08 g/mol. Its IUPAC name is N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

• Compound Name: N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine
• PubChem CID: 162649573
• Molecular Formula: C29H28ClN3OS
• Molecular Weight: 502.08 g/mol
• Exact Mass: 501.16
• IUPAC Name: N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine
• SMILES: COc1nc2cc(C)cc(C)c2cc1CN(Cc1cccs1)Cc1cc2cc(C)ccc2nc1Cl
• InChI: InChI=1S/C29H28ClN3OS/c1-18-7-8-26-21(11-18)13-22(28(30)31-26)15-33(17-24-6-5-9-35-24)16-23-14-25-20(3)10-19(2)12-27(25)32-29(23)34-4/h5-14H,15-17H2,1-4H3
• InChIKey: MKOZHVIFXSNCJG-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 38.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.08
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine?

The IUPAC name of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine (CID 162649573) is N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine.

What is the SMILES notation for N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine?

The canonical SMILES for N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine is COc1nc2cc(C)cc(C)c2cc1CN(Cc1cccs1)Cc1cc2cc(C)ccc2nc1Cl.

What is the InChIKey of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine?

The InChIKey is MKOZHVIFXSNCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3OS/c1-18-7-8-26-21(11-18)13-22(28(30)31-26)15-33(17-24-6-5-9-35-24)16-23-14-25-20(3)10-19(2)12-27(25)32-29(23)34-4/h5-14H,15-17H2,1-4H3.

What are the key properties of N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine?

N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 502.08 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxy-5,7-dimethylquinolin-3-yl)methyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 162649573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).