6-bromo-2-methoxy-3-[2-[[5-(oxan-2-yloxymethyl)-3-pyridinyl]oxy]ethoxy]quinoline

C23H25BrN2O5 — CID 168916704

IUPAC6-bromo-2-methoxy-3-[2-[[5-(oxan-2-yloxymethyl)-3-pyridinyl]oxy]ethoxy]quinoline
SMILESCOc1nc2ccc(Br)cc2cc1OCCOc1cncc(COC2CCCCO2)c1
InChIInChI=1S/C23H25BrN2O5/c1-27-23-21(12-17-11-18(24)5-6-20(17)26-23)29-9-8-28-19-10-16(13-25-14-19)15-31-22-4-2-3-7-30-22/h5-6,10-14,22H,2-4,7-9,15H2,1H3
InChIKeyABYNEXGMTOOCID-UHFFFAOYSA-N
MW489.37 g/mol
LogP4.90
Rot. Bonds9

About 6-bromo-2-methoxy-3-[2-[[5-(oxan-2-yloxymethyl)-3-pyridinyl]oxy]ethoxy]quinoline

6-bromo-2-methoxy-3-[2-[[5-(oxan-2-yloxymethyl)-3-pyridinyl]oxy]ethoxy]quinoline (PubChem CID 168916704) has the molecular formula C23H25BrN2O5 and a molecular weight of 489.37 g/mol. Its IUPAC name is 6-bromo-2-methoxy-3-[2-[[5-(oxan-2-yloxymethyl)-3-pyridinyl]oxy]ethoxy]quinoline.

Molecular Properties

Compound Name6-bromo-2-methoxy-3-[2-[[5-(oxan-2-yloxymethyl)-3-pyridinyl]oxy]ethoxy]quinoline
PubChem CID168916704
Molecular FormulaC23H25BrN2O5
Molecular Weight489.37 g/mol
Exact Mass488.09
IUPAC Name6-bromo-2-methoxy-3-[2-[[5-(oxan-2-yloxymethyl)-3-pyridinyl]oxy]ethoxy]quinoline
SMILESCOc1nc2ccc(Br)cc2cc1OCCOc1cncc(COC2CCCCO2)c1
InChIInChI=1S/C23H25BrN2O5/c1-27-23-21(12-17-11-18(24)5-6-20(17)26-23)29-9-8-28-19-10-16(13-25-14-19)15-31-22-4-2-3-7-30-22/h5-6,10-14,22H,2-4,7-9,15H2,1H3
InChIKeyABYNEXGMTOOCID-UHFFFAOYSA-N
XLogP4.90
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-bromo-2-methoxy-3-[2-[[5-(oxan-2-yloxymethyl)-3-pyridinyl]oxy]ethoxy]quinoline?
The IUPAC name of 6-bromo-2-methoxy-3-[2-[[5-(oxan-2-yloxymethyl)-3-pyridinyl]oxy]ethoxy]quinoline (CID 168916704) is 6-bromo-2-methoxy-3-[2-[[5-(oxan-2-yloxymethyl)-3-pyridinyl]oxy]ethoxy]quinoline.
What is the SMILES notation for 6-bromo-2-methoxy-3-[2-[[5-(oxan-2-yloxymethyl)-3-pyridinyl]oxy]ethoxy]quinoline?
The canonical SMILES for 6-bromo-2-methoxy-3-[2-[[5-(oxan-2-yloxymethyl)-3-pyridinyl]oxy]ethoxy]quinoline is COc1nc2ccc(Br)cc2cc1OCCOc1cncc(COC2CCCCO2)c1.
What is the InChIKey of 6-bromo-2-methoxy-3-[2-[[5-(oxan-2-yloxymethyl)-3-pyridinyl]oxy]ethoxy]quinoline?
The InChIKey is ABYNEXGMTOOCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O5/c1-27-23-21(12-17-11-18(24)5-6-20(17)26-23)29-9-8-28-19-10-16(13-25-14-19)15-31-22-4-2-3-7-30-22/h5-6,10-14,22H,2-4,7-9,15H2,1H3.
What are the key properties of 6-bromo-2-methoxy-3-[2-[[5-(oxan-2-yloxymethyl)-3-pyridinyl]oxy]ethoxy]quinoline?
6-bromo-2-methoxy-3-[2-[[5-(oxan-2-yloxymethyl)-3-pyridinyl]oxy]ethoxy]quinoline has a molecular weight of 489.37 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methoxy-3-[2-[[5-(oxan-2-yloxymethyl)-3-pyridinyl]oxy]ethoxy]quinoline is sourced from PubChem (CID 168916704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).