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

C25H29Cl3N4O2 — CID 66960064

IUPAC1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride
SMILESCl.Cl.Cl.Cn1c(=O)ccc2cc(OCCN(CCc3cccnc3)Cc3cccnc3)ccc21
InChIInChI=1S/C25H26N4O2.3ClH/c1-28-24-8-7-23(16-22(24)6-9-25(28)30)31-15-14-29(19-21-5-3-12-27-18-21)13-10-20-4-2-11-26-17-20;;;/h2-9,11-12,16-18H,10,13-15,19H2,1H3;3*1H
InChIKeyBTMPKYDIMJAVML-UHFFFAOYSA-N
MW523.89 g/mol
LogP4.72
Rot. Bonds9

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

1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride (PubChem CID 66960064) 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-3-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride.

Molecular Properties

Compound Name1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride
PubChem CID66960064
Molecular FormulaC25H29Cl3N4O2
Molecular Weight523.89 g/mol
Exact Mass522.14
IUPAC Name1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride
SMILESCl.Cl.Cl.Cn1c(=O)ccc2cc(OCCN(CCc3cccnc3)Cc3cccnc3)ccc21
InChIInChI=1S/C25H26N4O2.3ClH/c1-28-24-8-7-23(16-22(24)6-9-25(28)30)31-15-14-29(19-21-5-3-12-27-18-21)13-10-20-4-2-11-26-17-20;;;/h2-9,11-12,16-18H,10,13-15,19H2,1H3;3*1H
InChIKeyBTMPKYDIMJAVML-UHFFFAOYSA-N
XLogP4.72
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.89
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride?
The IUPAC name of 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride (CID 66960064) is 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride.
What is the SMILES notation for 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride?
The canonical SMILES for 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride is Cl.Cl.Cl.Cn1c(=O)ccc2cc(OCCN(CCc3cccnc3)Cc3cccnc3)ccc21.
What is the InChIKey of 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride?
The InChIKey is BTMPKYDIMJAVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2.3ClH/c1-28-24-8-7-23(16-22(24)6-9-25(28)30)31-15-14-29(19-21-5-3-12-27-18-21)13-10-20-4-2-11-26-17-20;;;/h2-9,11-12,16-18H,10,13-15,19H2,1H3;3*1H.
What are the key properties of 1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride?
1-methyl-6-[2-[2-pyridin-3-ylethyl(pyridin-3-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-3-ylmethyl)amino]ethoxy]quinolin-2-one;trihydrochloride is sourced from PubChem (CID 66960064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).