2-[[4-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-1H-quinolin-4-one

C21H24N2O4 — CID 25254173

IUPAC2-[[4-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(COc2cc(OCCC(C)(C)O)ccn2)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H24N2O4/c1-14-18(23-17-7-5-4-6-16(17)20(14)24)13-27-19-12-15(8-10-22-19)26-11-9-21(2,3)25/h4-8,10,12,25H,9,11,13H2,1-3H3,(H,23,24)
InChIKeyJJUYZHJELDSQJK-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.35
Rot. Bonds7

About 2-[[4-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-1H-quinolin-4-one

2-[[4-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-1H-quinolin-4-one (PubChem CID 25254173) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[[4-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[4-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-1H-quinolin-4-one
PubChem CID25254173
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-[[4-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(COc2cc(OCCC(C)(C)O)ccn2)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H24N2O4/c1-14-18(23-17-7-5-4-6-16(17)20(14)24)13-27-19-12-15(8-10-22-19)26-11-9-21(2,3)25/h4-8,10,12,25H,9,11,13H2,1-3H3,(H,23,24)
InChIKeyJJUYZHJELDSQJK-UHFFFAOYSA-N
XLogP3.35
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-1H-quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[[4-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-1H-quinolin-4-one (CID 25254173) is 2-[[4-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[4-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[4-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-1H-quinolin-4-one is Cc1c(COc2cc(OCCC(C)(C)O)ccn2)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-[[4-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-1H-quinolin-4-one?
The InChIKey is JJUYZHJELDSQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-18(23-17-7-5-4-6-16(17)20(14)24)13-27-19-12-15(8-10-22-19)26-11-9-21(2,3)25/h4-8,10,12,25H,9,11,13H2,1-3H3,(H,23,24).
What are the key properties of 2-[[4-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-1H-quinolin-4-one?
2-[[4-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-1H-quinolin-4-one has a molecular weight of 368.43 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-hydroxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 25254173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).