N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[(1-methylsulfanyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]benzamide

C29H34N4OS — CID 123579063

About N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[(1-methylsulfanyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]benzamide

N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[(1-methylsulfanyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]benzamide (PubChem CID 123579063) has the molecular formula C29H34N4OS and a molecular weight of 486.69 g/mol. Its IUPAC name is N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[(1-methylsulfanyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[(1-methylsulfanyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]benzamide
• PubChem CID: 123579063
• Molecular Formula: C29H34N4OS
• Molecular Weight: 486.69 g/mol
• Exact Mass: 486.25
• IUPAC Name: N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[(1-methylsulfanyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]benzamide
• SMILES: CSN1CCCc2cc(CNCc3cccc(C(=O)Nc4ccc5c(c4)CN(C)CC5)c3)ccc21
• InChI: InChI=1S/C29H34N4OS/c1-32-14-12-23-9-10-27(17-26(23)20-32)31-29(34)25-6-3-5-21(16-25)18-30-19-22-8-11-28-24(15-22)7-4-13-33(28)35-2/h3,5-6,8-11,15-17,30H,4,7,12-14,18-20H2,1-2H3,(H,31,34)
• InChIKey: OKVMERSTCJVWKM-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.69
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[(1-methylsulfanyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]benzamide?

The IUPAC name of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[(1-methylsulfanyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]benzamide (CID 123579063) is N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[(1-methylsulfanyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]benzamide.

What is the SMILES notation for N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[(1-methylsulfanyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]benzamide?

The canonical SMILES for N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[(1-methylsulfanyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]benzamide is CSN1CCCc2cc(CNCc3cccc(C(=O)Nc4ccc5c(c4)CN(C)CC5)c3)ccc21.

What is the InChIKey of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[(1-methylsulfanyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]benzamide?

The InChIKey is OKVMERSTCJVWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4OS/c1-32-14-12-23-9-10-27(17-26(23)20-32)31-29(34)25-6-3-5-21(16-25)18-30-19-22-8-11-28-24(15-22)7-4-13-33(28)35-2/h3,5-6,8-11,15-17,30H,4,7,12-14,18-20H2,1-2H3,(H,31,34).

What are the key properties of N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[(1-methylsulfanyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]benzamide?

N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[(1-methylsulfanyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]benzamide has a molecular weight of 486.69 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[(1-methylsulfanyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]benzamide is sourced from PubChem (CID 123579063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).