4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propoxy]chromen-2-one

C25H25N3O3 — CID 121417677

IUPAC4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propoxy]chromen-2-one
SMILESO=c1cc(OCCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1
InChIInChI=1S/C25H25N3O3/c29-24-18-23(21-8-3-4-9-22(21)31-24)30-17-5-12-27-13-15-28(16-14-27)25-20-7-2-1-6-19(20)10-11-26-25/h1-4,6-11,18H,5,12-17H2
InChIKeyGXECUHTVFHYCHG-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.93
Rot. Bonds6

About 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propoxy]chromen-2-one

4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propoxy]chromen-2-one (PubChem CID 121417677) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propoxy]chromen-2-one.

Molecular Properties

Compound Name4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propoxy]chromen-2-one
PubChem CID121417677
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propoxy]chromen-2-one
SMILESO=c1cc(OCCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1
InChIInChI=1S/C25H25N3O3/c29-24-18-23(21-8-3-4-9-22(21)31-24)30-17-5-12-27-13-15-28(16-14-27)25-20-7-2-1-6-19(20)10-11-26-25/h1-4,6-11,18H,5,12-17H2
InChIKeyGXECUHTVFHYCHG-UHFFFAOYSA-N
XLogP3.93
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propoxy]chromen-2-one?
The IUPAC name of 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propoxy]chromen-2-one (CID 121417677) is 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propoxy]chromen-2-one.
What is the SMILES notation for 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propoxy]chromen-2-one?
The canonical SMILES for 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propoxy]chromen-2-one is O=c1cc(OCCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1.
What is the InChIKey of 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propoxy]chromen-2-one?
The InChIKey is GXECUHTVFHYCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c29-24-18-23(21-8-3-4-9-22(21)31-24)30-17-5-12-27-13-15-28(16-14-27)25-20-7-2-1-6-19(20)10-11-26-25/h1-4,6-11,18H,5,12-17H2.
What are the key properties of 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propoxy]chromen-2-one?
4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propoxy]chromen-2-one has a molecular weight of 415.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propoxy]chromen-2-one is sourced from PubChem (CID 121417677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).