3-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline

C26H22N4O2 — CID 90665374

IUPAC3-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCOc1cc2ccccc2nc1COc1ccc(-c2nn(C)cc2-c2ccncc2)cc1
InChIInChI=1S/C26H22N4O2/c1-30-16-22(18-11-13-27-14-12-18)26(29-30)19-7-9-21(10-8-19)32-17-24-25(31-2)15-20-5-3-4-6-23(20)28-24/h3-16H,17H2,1-2H3
InChIKeyDMJIVIUKEVILJD-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.28
Rot. Bonds6

About 3-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline

3-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (PubChem CID 90665374) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name3-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
PubChem CID90665374
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name3-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
SMILESCOc1cc2ccccc2nc1COc1ccc(-c2nn(C)cc2-c2ccncc2)cc1
InChIInChI=1S/C26H22N4O2/c1-30-16-22(18-11-13-27-14-12-18)26(29-30)19-7-9-21(10-8-19)32-17-24-25(31-2)15-20-5-3-4-6-23(20)28-24/h3-16H,17H2,1-2H3
InChIKeyDMJIVIUKEVILJD-UHFFFAOYSA-N
XLogP5.28
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The IUPAC name of 3-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline (CID 90665374) is 3-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 3-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 3-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is COc1cc2ccccc2nc1COc1ccc(-c2nn(C)cc2-c2ccncc2)cc1.
What is the InChIKey of 3-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
The InChIKey is DMJIVIUKEVILJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-30-16-22(18-11-13-27-14-12-18)26(29-30)19-7-9-21(10-8-19)32-17-24-25(31-2)15-20-5-3-4-6-23(20)28-24/h3-16H,17H2,1-2H3.
What are the key properties of 3-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline?
3-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline has a molecular weight of 422.49 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 90665374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).