4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline

C26H32N2O4 — CID 70839607

IUPAC4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline
SMILESCCCCOc1c(C)c(COc2cncc(OCC3CCOCC3)c2)nc2ccccc12
InChIInChI=1S/C26H32N2O4/c1-3-4-11-30-26-19(2)25(28-24-8-6-5-7-23(24)26)18-32-22-14-21(15-27-16-22)31-17-20-9-12-29-13-10-20/h5-8,14-16,20H,3-4,9-13,17-18H2,1-2H3
InChIKeyDNLICXQDOXNIPJ-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.50
Rot. Bonds10

About 4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline

4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline (PubChem CID 70839607) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline.

Molecular Properties

Compound Name4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline
PubChem CID70839607
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline
SMILESCCCCOc1c(C)c(COc2cncc(OCC3CCOCC3)c2)nc2ccccc12
InChIInChI=1S/C26H32N2O4/c1-3-4-11-30-26-19(2)25(28-24-8-6-5-7-23(24)26)18-32-22-14-21(15-27-16-22)31-17-20-9-12-29-13-10-20/h5-8,14-16,20H,3-4,9-13,17-18H2,1-2H3
InChIKeyDNLICXQDOXNIPJ-UHFFFAOYSA-N
XLogP5.50
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline?
The IUPAC name of 4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline (CID 70839607) is 4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline.
What is the SMILES notation for 4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline?
The canonical SMILES for 4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline is CCCCOc1c(C)c(COc2cncc(OCC3CCOCC3)c2)nc2ccccc12.
What is the InChIKey of 4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline?
The InChIKey is DNLICXQDOXNIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-3-4-11-30-26-19(2)25(28-24-8-6-5-7-23(24)26)18-32-22-14-21(15-27-16-22)31-17-20-9-12-29-13-10-20/h5-8,14-16,20H,3-4,9-13,17-18H2,1-2H3.
What are the key properties of 4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline?
4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline has a molecular weight of 436.55 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline is sourced from PubChem (CID 70839607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).