[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate

C28H37N3O2 — CID 3381982

IUPAC[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(-c2nc3cc(C)ccn3c2NC2CCCCC2)cc1
InChIInChI=1S/C28H37N3O2/c1-3-4-5-6-10-13-26(32)33-24-16-14-22(15-17-24)27-28(29-23-11-8-7-9-12-23)31-19-18-21(2)20-25(31)30-27/h14-20,23,29H,3-13H2,1-2H3
InChIKeyBOFOXEKBELFZBA-UHFFFAOYSA-N
MW447.62 g/mol
LogP7.32
Rot. Bonds10

About [4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate

[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate (PubChem CID 3381982) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is [4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate.

Molecular Properties

Compound Name[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate
PubChem CID3381982
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(-c2nc3cc(C)ccn3c2NC2CCCCC2)cc1
InChIInChI=1S/C28H37N3O2/c1-3-4-5-6-10-13-26(32)33-24-16-14-22(15-17-24)27-28(29-23-11-8-7-9-12-23)31-19-18-21(2)20-25(31)30-27/h14-20,23,29H,3-13H2,1-2H3
InChIKeyBOFOXEKBELFZBA-UHFFFAOYSA-N
XLogP7.32
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate 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 [4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate?
The IUPAC name of [4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate (CID 3381982) is [4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate.
What is the SMILES notation for [4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate?
The canonical SMILES for [4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate is CCCCCCCC(=O)Oc1ccc(-c2nc3cc(C)ccn3c2NC2CCCCC2)cc1.
What is the InChIKey of [4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate?
The InChIKey is BOFOXEKBELFZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-3-4-5-6-10-13-26(32)33-24-16-14-22(15-17-24)27-28(29-23-11-8-7-9-12-23)31-19-18-21(2)20-25(31)30-27/h14-20,23,29H,3-13H2,1-2H3.
What are the key properties of [4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate?
[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate has a molecular weight of 447.62 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate is sourced from PubChem (CID 3381982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).