1-methyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride

C26H31Cl3N4O2 — CID 70657147

About 1-methyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride

1-methyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride (PubChem CID 70657147) has the molecular formula C26H31Cl3N4O2 and a molecular weight of 537.92 g/mol. Its IUPAC name is 1-methyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride.

Molecular Properties

• Compound Name: 1-methyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride
• PubChem CID: 70657147
• Molecular Formula: C26H31Cl3N4O2
• Molecular Weight: 537.92 g/mol
• Exact Mass: 536.15
• IUPAC Name: 1-methyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride
• SMILES: Cl.Cl.Cl.Cn1c(=O)ccc2ccc(OCCCN(CCc3cccnc3)Cc3ccncc3)cc21
• InChI: InChI=1S/C26H28N4O2.3ClH/c1-29-25-18-24(7-5-23(25)6-8-26(29)31)32-17-3-15-30(20-22-9-13-27-14-10-22)16-11-21-4-2-12-28-19-21;;;/h2,4-10,12-14,18-19H,3,11,15-17,20H2,1H3;3*1H
• InChIKey: RPXCNQWOIYDAKP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.92
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride?

The IUPAC name of 1-methyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride (CID 70657147) is 1-methyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride.

What is the SMILES notation for 1-methyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride?

The canonical SMILES for 1-methyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride is Cl.Cl.Cl.Cn1c(=O)ccc2ccc(OCCCN(CCc3cccnc3)Cc3ccncc3)cc21.

What is the InChIKey of 1-methyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride?

The InChIKey is RPXCNQWOIYDAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2.3ClH/c1-29-25-18-24(7-5-23(25)6-8-26(29)31)32-17-3-15-30(20-22-9-13-27-14-10-22)16-11-21-4-2-12-28-19-21;;;/h2,4-10,12-14,18-19H,3,11,15-17,20H2,1H3;3*1H.

What are the key properties of 1-methyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride?

1-methyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride has a molecular weight of 537.92 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride is sourced from PubChem (CID 70657147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).