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

C24H24N4O2 — CID 155549145

IUPAC4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one
SMILESO=c1cc(NCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1
InChIInChI=1S/C24H24N4O2/c29-23-17-21(20-7-3-4-8-22(20)30-23)25-11-12-27-13-15-28(16-14-27)24-19-6-2-1-5-18(19)9-10-26-24/h1-10,17,25H,11-16H2
InChIKeyVWPAFPKFJXSGFM-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.58
Rot. Bonds5

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

4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one (PubChem CID 155549145) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one.

Molecular Properties

Compound Name4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one
PubChem CID155549145
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one
SMILESO=c1cc(NCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1
InChIInChI=1S/C24H24N4O2/c29-23-17-21(20-7-3-4-8-22(20)30-23)25-11-12-27-13-15-28(16-14-27)24-19-6-2-1-5-18(19)9-10-26-24/h1-10,17,25H,11-16H2
InChIKeyVWPAFPKFJXSGFM-UHFFFAOYSA-N
XLogP3.58
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one?
The IUPAC name of 4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one (CID 155549145) is 4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one.
What is the SMILES notation for 4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one?
The canonical SMILES for 4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one is O=c1cc(NCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1.
What is the InChIKey of 4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one?
The InChIKey is VWPAFPKFJXSGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c29-23-17-21(20-7-3-4-8-22(20)30-23)25-11-12-27-13-15-28(16-14-27)24-19-6-2-1-5-18(19)9-10-26-24/h1-10,17,25H,11-16H2.
What are the key properties of 4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one?
4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one has a molecular weight of 400.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one is sourced from PubChem (CID 155549145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).