1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one

C26H28N4O2 — CID 66960537

IUPAC1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one
SMILESCn1c(=O)ccc2cc(OCCCCN(Cc3ccncc3)Cc3cccnc3)ccc21
InChIInChI=1S/C26H28N4O2/c1-29-25-8-7-24(17-23(25)6-9-26(29)31)32-16-3-2-15-30(19-21-10-13-27-14-11-21)20-22-5-4-12-28-18-22/h4-14,17-18H,2-3,15-16,19-20H2,1H3
InChIKeyKRSKUBVBMZQHNQ-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.19
Rot. Bonds10

About 1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one

1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one (PubChem CID 66960537) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one.

Molecular Properties

Compound Name1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one
PubChem CID66960537
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one
SMILESCn1c(=O)ccc2cc(OCCCCN(Cc3ccncc3)Cc3cccnc3)ccc21
InChIInChI=1S/C26H28N4O2/c1-29-25-8-7-24(17-23(25)6-9-26(29)31)32-16-3-2-15-30(19-21-10-13-27-14-11-21)20-22-5-4-12-28-18-22/h4-14,17-18H,2-3,15-16,19-20H2,1H3
InChIKeyKRSKUBVBMZQHNQ-UHFFFAOYSA-N
XLogP4.19
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one?
The IUPAC name of 1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one (CID 66960537) is 1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one.
What is the SMILES notation for 1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one?
The canonical SMILES for 1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one is Cn1c(=O)ccc2cc(OCCCCN(Cc3ccncc3)Cc3cccnc3)ccc21.
What is the InChIKey of 1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one?
The InChIKey is KRSKUBVBMZQHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-29-25-8-7-24(17-23(25)6-9-26(29)31)32-16-3-2-15-30(19-21-10-13-27-14-11-21)20-22-5-4-12-28-18-22/h4-14,17-18H,2-3,15-16,19-20H2,1H3.
What are the key properties of 1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one?
1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one has a molecular weight of 428.54 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]butoxy]quinolin-2-one is sourced from PubChem (CID 66960537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).