4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride

C26H28ClN3O2 — CID 121417612

IUPAC4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride
SMILESCl.O=c1cc(NCCCN2CCN(c3cccc4ccccc34)CC2)c2ccccc2o1
InChIInChI=1S/C26H27N3O2.ClH/c30-26-19-23(22-10-3-4-12-25(22)31-26)27-13-6-14-28-15-17-29(18-16-28)24-11-5-8-20-7-1-2-9-21(20)24;/h1-5,7-12,19,27H,6,13-18H2;1H
InChIKeyBCTSKZCVCKBTOT-UHFFFAOYSA-N
MW449.98 g/mol
LogP4.99
Rot. Bonds6

About 4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride

4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride (PubChem CID 121417612) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride
PubChem CID121417612
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride
SMILESCl.O=c1cc(NCCCN2CCN(c3cccc4ccccc34)CC2)c2ccccc2o1
InChIInChI=1S/C26H27N3O2.ClH/c30-26-19-23(22-10-3-4-12-25(22)31-26)27-13-6-14-28-15-17-29(18-16-28)24-11-5-8-20-7-1-2-9-21(20)24;/h1-5,7-12,19,27H,6,13-18H2;1H
InChIKeyBCTSKZCVCKBTOT-UHFFFAOYSA-N
XLogP4.99
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride 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-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride?
The IUPAC name of 4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride (CID 121417612) is 4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride.
What is the SMILES notation for 4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride?
The canonical SMILES for 4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride is Cl.O=c1cc(NCCCN2CCN(c3cccc4ccccc34)CC2)c2ccccc2o1.
What is the InChIKey of 4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride?
The InChIKey is BCTSKZCVCKBTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2.ClH/c30-26-19-23(22-10-3-4-12-25(22)31-26)27-13-6-14-28-15-17-29(18-16-28)24-11-5-8-20-7-1-2-9-21(20)24;/h1-5,7-12,19,27H,6,13-18H2;1H.
What are the key properties of 4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride?
4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride has a molecular weight of 449.98 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride is sourced from PubChem (CID 121417612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).