5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride

C24H29Cl3N4O2 — CID 66960554

IUPAC5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride
SMILESCl.Cl.Cl.O=C1NCc2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21
InChIInChI=1S/C24H26N4O2.3ClH/c29-24-23-5-4-22(15-21(23)17-27-24)30-14-2-12-28(18-20-6-10-25-11-7-20)13-8-19-3-1-9-26-16-19;;;/h1,3-7,9-11,15-16H,2,8,12-14,17-18H2,(H,27,29);3*1H
InChIKeyYXGYEQIGFPPZHX-UHFFFAOYSA-N
MW511.88 g/mol
LogP4.50
Rot. Bonds10

About 5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride

5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride (PubChem CID 66960554) has the molecular formula C24H29Cl3N4O2 and a molecular weight of 511.88 g/mol. Its IUPAC name is 5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride.

Molecular Properties

Compound Name5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride
PubChem CID66960554
Molecular FormulaC24H29Cl3N4O2
Molecular Weight511.88 g/mol
Exact Mass510.14
IUPAC Name5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride
SMILESCl.Cl.Cl.O=C1NCc2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21
InChIInChI=1S/C24H26N4O2.3ClH/c29-24-23-5-4-22(15-21(23)17-27-24)30-14-2-12-28(18-20-6-10-25-11-7-20)13-8-19-3-1-9-26-16-19;;;/h1,3-7,9-11,15-16H,2,8,12-14,17-18H2,(H,27,29);3*1H
InChIKeyYXGYEQIGFPPZHX-UHFFFAOYSA-N
XLogP4.50
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.88
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride with MolForge

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Related Compounds

1-methyl-6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-3,4-dihydroquinolin-2-one;trihydrochloride
CID 140651758
1-methyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one;trihydrochloride
CID 70657147
6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride
CID 66961316
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
1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one
CID 140651710
1-methyl-4-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one
CID 70656664
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-[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
1-methyl-6-[5-[naphthalen-2-ylmethyl(2-pyridin-3-ylethyl)amino]pentoxy]quinolin-2-one
CID 90229730
4-(1,7-naphthyridin-2-yloxy)-N-(2-pyridin-3-ylethyl)-N-(pyridin-4-ylmethyl)butan-1-amine
CID 66961069

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride?
The IUPAC name of 5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride (CID 66960554) is 5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride.
What is the SMILES notation for 5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride?
The canonical SMILES for 5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride is Cl.Cl.Cl.O=C1NCc2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.
What is the InChIKey of 5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride?
The InChIKey is YXGYEQIGFPPZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2.3ClH/c29-24-23-5-4-22(15-21(23)17-27-24)30-14-2-12-28(18-20-6-10-25-11-7-20)13-8-19-3-1-9-26-16-19;;;/h1,3-7,9-11,15-16H,2,8,12-14,17-18H2,(H,27,29);3*1H.
What are the key properties of 5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride?
5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride has a molecular weight of 511.88 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2,3-dihydroisoindol-1-one;trihydrochloride is sourced from PubChem (CID 66960554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).