3-(6-cyclohexa-2,4-dien-1-yloxy-2-piperazin-1-ylpyrimidin-4-yl)quinoline

C23H23N5O — CID 174183154

IUPAC3-(6-cyclohexa-2,4-dien-1-yloxy-2-piperazin-1-ylpyrimidin-4-yl)quinoline
SMILESC1=CCC(Oc2cc(-c3cnc4ccccc4c3)nc(N3CCNCC3)n2)C=C1
InChIInChI=1S/C23H23N5O/c1-2-7-19(8-3-1)29-22-15-21(26-23(27-22)28-12-10-24-11-13-28)18-14-17-6-4-5-9-20(17)25-16-18/h1-7,9,14-16,19,24H,8,10-13H2
InChIKeyLIGDMRFXSQKTLX-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.36
Rot. Bonds4

About 3-(6-cyclohexa-2,4-dien-1-yloxy-2-piperazin-1-ylpyrimidin-4-yl)quinoline

3-(6-cyclohexa-2,4-dien-1-yloxy-2-piperazin-1-ylpyrimidin-4-yl)quinoline (PubChem CID 174183154) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 3-(6-cyclohexa-2,4-dien-1-yloxy-2-piperazin-1-ylpyrimidin-4-yl)quinoline.

Molecular Properties

Compound Name3-(6-cyclohexa-2,4-dien-1-yloxy-2-piperazin-1-ylpyrimidin-4-yl)quinoline
PubChem CID174183154
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name3-(6-cyclohexa-2,4-dien-1-yloxy-2-piperazin-1-ylpyrimidin-4-yl)quinoline
SMILESC1=CCC(Oc2cc(-c3cnc4ccccc4c3)nc(N3CCNCC3)n2)C=C1
InChIInChI=1S/C23H23N5O/c1-2-7-19(8-3-1)29-22-15-21(26-23(27-22)28-12-10-24-11-13-28)18-14-17-6-4-5-9-20(17)25-16-18/h1-7,9,14-16,19,24H,8,10-13H2
InChIKeyLIGDMRFXSQKTLX-UHFFFAOYSA-N
XLogP3.36
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(6-cyclohexa-2,4-dien-1-yloxy-2-piperazin-1-ylpyrimidin-4-yl)quinoline 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 3-(6-cyclohexa-2,4-dien-1-yloxy-2-piperazin-1-ylpyrimidin-4-yl)quinoline?
The IUPAC name of 3-(6-cyclohexa-2,4-dien-1-yloxy-2-piperazin-1-ylpyrimidin-4-yl)quinoline (CID 174183154) is 3-(6-cyclohexa-2,4-dien-1-yloxy-2-piperazin-1-ylpyrimidin-4-yl)quinoline.
What is the SMILES notation for 3-(6-cyclohexa-2,4-dien-1-yloxy-2-piperazin-1-ylpyrimidin-4-yl)quinoline?
The canonical SMILES for 3-(6-cyclohexa-2,4-dien-1-yloxy-2-piperazin-1-ylpyrimidin-4-yl)quinoline is C1=CCC(Oc2cc(-c3cnc4ccccc4c3)nc(N3CCNCC3)n2)C=C1.
What is the InChIKey of 3-(6-cyclohexa-2,4-dien-1-yloxy-2-piperazin-1-ylpyrimidin-4-yl)quinoline?
The InChIKey is LIGDMRFXSQKTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c1-2-7-19(8-3-1)29-22-15-21(26-23(27-22)28-12-10-24-11-13-28)18-14-17-6-4-5-9-20(17)25-16-18/h1-7,9,14-16,19,24H,8,10-13H2.
What are the key properties of 3-(6-cyclohexa-2,4-dien-1-yloxy-2-piperazin-1-ylpyrimidin-4-yl)quinoline?
3-(6-cyclohexa-2,4-dien-1-yloxy-2-piperazin-1-ylpyrimidin-4-yl)quinoline has a molecular weight of 385.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyclohexa-2,4-dien-1-yloxy-2-piperazin-1-ylpyrimidin-4-yl)quinoline is sourced from PubChem (CID 174183154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).