4-[3-[4-(7-chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one

C25H25ClN4O2 — CID 121415469

IUPAC4-[3-[4-(7-chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
SMILESO=c1cc(NCCCN2CCN(c3nccc4ccc(Cl)cc34)CC2)c2ccccc2o1
InChIInChI=1S/C25H25ClN4O2/c26-19-7-6-18-8-10-28-25(21(18)16-19)30-14-12-29(13-15-30)11-3-9-27-22-17-24(31)32-23-5-2-1-4-20(22)23/h1-2,4-8,10,16-17,27H,3,9,11-15H2
InChIKeyPGWZPIYYJOOWGV-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.62
Rot. Bonds6

About 4-[3-[4-(7-chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one

4-[3-[4-(7-chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one (PubChem CID 121415469) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 4-[3-[4-(7-chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one.

Molecular Properties

Compound Name4-[3-[4-(7-chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
PubChem CID121415469
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name4-[3-[4-(7-chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
SMILESO=c1cc(NCCCN2CCN(c3nccc4ccc(Cl)cc34)CC2)c2ccccc2o1
InChIInChI=1S/C25H25ClN4O2/c26-19-7-6-18-8-10-28-25(21(18)16-19)30-14-12-29(13-15-30)11-3-9-27-22-17-24(31)32-23-5-2-1-4-20(22)23/h1-2,4-8,10,16-17,27H,3,9,11-15H2
InChIKeyPGWZPIYYJOOWGV-UHFFFAOYSA-N
XLogP4.62
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[4-(7-chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-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 4-[3-[4-(7-chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
The IUPAC name of 4-[3-[4-(7-chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one (CID 121415469) is 4-[3-[4-(7-chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one.
What is the SMILES notation for 4-[3-[4-(7-chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
The canonical SMILES for 4-[3-[4-(7-chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one is O=c1cc(NCCCN2CCN(c3nccc4ccc(Cl)cc34)CC2)c2ccccc2o1.
What is the InChIKey of 4-[3-[4-(7-chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
The InChIKey is PGWZPIYYJOOWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c26-19-7-6-18-8-10-28-25(21(18)16-19)30-14-12-29(13-15-30)11-3-9-27-22-17-24(31)32-23-5-2-1-4-20(22)23/h1-2,4-8,10,16-17,27H,3,9,11-15H2.
What are the key properties of 4-[3-[4-(7-chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
4-[3-[4-(7-chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one has a molecular weight of 448.95 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(7-chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one is sourced from PubChem (CID 121415469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).