6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride

C25H29Cl3N4O2 — CID 66961316

IUPAC6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride
SMILESCl.Cl.Cl.O=c1[nH]ccc2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc12
InChIInChI=1S/C25H26N4O2.3ClH/c30-25-24-5-4-23(17-22(24)8-13-28-25)31-16-2-14-29(19-21-6-11-26-12-7-21)15-9-20-3-1-10-27-18-20;;;/h1,3-8,10-13,17-18H,2,9,14-16,19H2,(H,28,30);3*1H
InChIKeyDLHBMMNZKIXURJ-UHFFFAOYSA-N
MW523.89 g/mol
LogP5.10
Rot. Bonds10

About 6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride

6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride (PubChem CID 66961316) has the molecular formula C25H29Cl3N4O2 and a molecular weight of 523.89 g/mol. Its IUPAC name is 6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride.

Molecular Properties

Compound Name6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride
PubChem CID66961316
Molecular FormulaC25H29Cl3N4O2
Molecular Weight523.89 g/mol
Exact Mass522.14
IUPAC Name6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride
SMILESCl.Cl.Cl.O=c1[nH]ccc2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc12
InChIInChI=1S/C25H26N4O2.3ClH/c30-25-24-5-4-23(17-22(24)8-13-28-25)31-16-2-14-29(19-21-6-11-26-12-7-21)15-9-20-3-1-10-27-18-20;;;/h1,3-8,10-13,17-18H,2,9,14-16,19H2,(H,28,30);3*1H
InChIKeyDLHBMMNZKIXURJ-UHFFFAOYSA-N
XLogP5.10
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.89
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride?
The IUPAC name of 6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride (CID 66961316) is 6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride.
What is the SMILES notation for 6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride?
The canonical SMILES for 6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride is Cl.Cl.Cl.O=c1[nH]ccc2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc12.
What is the InChIKey of 6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride?
The InChIKey is DLHBMMNZKIXURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2.3ClH/c30-25-24-5-4-23(17-22(24)8-13-28-25)31-16-2-14-29(19-21-6-11-26-12-7-21)15-9-20-3-1-10-27-18-20;;;/h1,3-8,10-13,17-18H,2,9,14-16,19H2,(H,28,30);3*1H.
What are the key properties of 6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride?
6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride has a molecular weight of 523.89 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-2H-isoquinolin-1-one;trihydrochloride is sourced from PubChem (CID 66961316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).