1-methyl-6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-3,4-dihydroquinolin-2-one;trihydrochloride

C26H33Cl3N4O2 — CID 140651758

IUPAC1-methyl-6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-3,4-dihydroquinolin-2-one;trihydrochloride
SMILESCN1C(=O)CCc2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl
InChIInChI=1S/C26H30N4O2.3ClH/c1-29-25-7-6-24(18-23(25)5-8-26(29)31)32-17-3-15-30(20-22-9-13-27-14-10-22)16-11-21-4-2-12-28-19-21;;;/h2,4,6-7,9-10,12-14,18-19H,3,5,8,11,15-17,20H2,1H3;3*1H
InChIKeyGTCGAZBPPVRBKG-UHFFFAOYSA-N
MW539.94 g/mol
LogP5.16
Rot. Bonds10

About 1-methyl-6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-3,4-dihydroquinolin-2-one;trihydrochloride

1-methyl-6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-3,4-dihydroquinolin-2-one;trihydrochloride (PubChem CID 140651758) has the molecular formula C26H33Cl3N4O2 and a molecular weight of 539.94 g/mol. Its IUPAC name is 1-methyl-6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-3,4-dihydroquinolin-2-one;trihydrochloride.

Molecular Properties

Compound Name1-methyl-6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-3,4-dihydroquinolin-2-one;trihydrochloride
PubChem CID140651758
Molecular FormulaC26H33Cl3N4O2
Molecular Weight539.94 g/mol
Exact Mass538.17
IUPAC Name1-methyl-6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-3,4-dihydroquinolin-2-one;trihydrochloride
SMILESCN1C(=O)CCc2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl
InChIInChI=1S/C26H30N4O2.3ClH/c1-29-25-7-6-24(18-23(25)5-8-26(29)31)32-17-3-15-30(20-22-9-13-27-14-10-22)16-11-21-4-2-12-28-19-21;;;/h2,4,6-7,9-10,12-14,18-19H,3,5,8,11,15-17,20H2,1H3;3*1H
InChIKeyGTCGAZBPPVRBKG-UHFFFAOYSA-N
XLogP5.16
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.94
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride
CID 66960554
1-methyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride
CID 70657147
1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one
CID 140651710
N-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 90229642
3,3,5-trimethyl-1-(3-methylbutyl)-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride
CID 68673774
1-methyl-6-[3-[2-pyridin-4-ylethyl(pyridin-3-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride
CID 140651680
1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride
CID 66960035
6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride
CID 66961316
1-methyl-4-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one
CID 70656664
1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-4-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
CID 68674100
1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride
CID 66960064
1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one
CID 66960537

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-3,4-dihydroquinolin-2-one;trihydrochloride?
The IUPAC name of 1-methyl-6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-3,4-dihydroquinolin-2-one;trihydrochloride (CID 140651758) is 1-methyl-6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-3,4-dihydroquinolin-2-one;trihydrochloride.
What is the SMILES notation for 1-methyl-6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-3,4-dihydroquinolin-2-one;trihydrochloride?
The canonical SMILES for 1-methyl-6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-3,4-dihydroquinolin-2-one;trihydrochloride is CN1C(=O)CCc2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl.
What is the InChIKey of 1-methyl-6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-3,4-dihydroquinolin-2-one;trihydrochloride?
The InChIKey is GTCGAZBPPVRBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2.3ClH/c1-29-25-7-6-24(18-23(25)5-8-26(29)31)32-17-3-15-30(20-22-9-13-27-14-10-22)16-11-21-4-2-12-28-19-21;;;/h2,4,6-7,9-10,12-14,18-19H,3,5,8,11,15-17,20H2,1H3;3*1H.
What are the key properties of 1-methyl-6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-3,4-dihydroquinolin-2-one;trihydrochloride?
1-methyl-6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-3,4-dihydroquinolin-2-one;trihydrochloride has a molecular weight of 539.94 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-3,4-dihydroquinolin-2-one;trihydrochloride is sourced from PubChem (CID 140651758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).