3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one

C22H25N5O2 — CID 23070656

IUPAC3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one
SMILESCC#CCn1c(N2CCNCC2)nc2ccn(CCOc3ccccc3)c(=O)c21
InChIInChI=1S/C22H25N5O2/c1-2-3-12-27-20-19(24-22(27)26-14-10-23-11-15-26)9-13-25(21(20)28)16-17-29-18-7-5-4-6-8-18/h4-9,13,23H,10-12,14-17H2,1H3
InChIKeyGVAFRYFZCSHGQQ-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.71
Rot. Bonds6

About 3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one

3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one (PubChem CID 23070656) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one
PubChem CID23070656
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one
SMILESCC#CCn1c(N2CCNCC2)nc2ccn(CCOc3ccccc3)c(=O)c21
InChIInChI=1S/C22H25N5O2/c1-2-3-12-27-20-19(24-22(27)26-14-10-23-11-15-26)9-13-25(21(20)28)16-17-29-18-7-5-4-6-8-18/h4-9,13,23H,10-12,14-17H2,1H3
InChIKeyGVAFRYFZCSHGQQ-UHFFFAOYSA-N
XLogP1.71
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one 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-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one?
The IUPAC name of 3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one (CID 23070656) is 3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one is CC#CCn1c(N2CCNCC2)nc2ccn(CCOc3ccccc3)c(=O)c21.
What is the InChIKey of 3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one?
The InChIKey is GVAFRYFZCSHGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-2-3-12-27-20-19(24-22(27)26-14-10-23-11-15-26)9-13-25(21(20)28)16-17-29-18-7-5-4-6-8-18/h4-9,13,23H,10-12,14-17H2,1H3.
What are the key properties of 3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one?
3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one has a molecular weight of 391.48 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 23070656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).