1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride

C25H29Cl3N4O2 — CID 66960035

About 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride

1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride (PubChem CID 66960035) has the molecular formula C25H29Cl3N4O2 and a molecular weight of 523.89 g/mol. Its IUPAC name is 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride.

Molecular Properties

• Compound Name: 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride
• PubChem CID: 66960035
• Molecular Formula: C25H29Cl3N4O2
• Molecular Weight: 523.89 g/mol
• Exact Mass: 522.14
• IUPAC Name: 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride
• SMILES: Cl.Cl.Cl.Cn1c(=O)ccc2cc(OCCN(CCc3cccnc3)Cc3ccncc3)ccc21
• InChI: InChI=1S/C25H26N4O2.3ClH/c1-28-24-6-5-23(17-22(24)4-7-25(28)30)31-16-15-29(19-21-8-12-26-13-9-21)14-10-20-3-2-11-27-18-20;;;/h2-9,11-13,17-18H,10,14-16,19H2,1H3;3*1H
• InChIKey: KJBVBMVLGFHAIR-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.89
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride?

The IUPAC name of 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride (CID 66960035) is 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride.

What is the SMILES notation for 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride?

The canonical SMILES for 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride is Cl.Cl.Cl.Cn1c(=O)ccc2cc(OCCN(CCc3cccnc3)Cc3ccncc3)ccc21.

What is the InChIKey of 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride?

The InChIKey is KJBVBMVLGFHAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2.3ClH/c1-28-24-6-5-23(17-22(24)4-7-25(28)30)31-16-15-29(19-21-8-12-26-13-9-21)14-10-20-3-2-11-27-18-20;;;/h2-9,11-13,17-18H,10,14-16,19H2,1H3;3*1H.

What are the key properties of 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride?

1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride has a molecular weight of 523.89 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride is sourced from PubChem (CID 66960035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).