6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one

C25H25ClN4O2 — CID 155558181

IUPAC6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one
SMILESO=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C25H25ClN4O2/c26-19-6-7-23-21(16-19)22(17-24(31)32-23)27-9-3-11-29-12-14-30(15-13-29)25-20-5-2-1-4-18(20)8-10-28-25/h1-2,4-8,10,16-17,27H,3,9,11-15H2
InChIKeyAODXAAOVEFUMQT-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.62
Rot. Bonds6

About 6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one

6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one (PubChem CID 155558181) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one
PubChem CID155558181
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one
SMILESO=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C25H25ClN4O2/c26-19-6-7-23-21(16-19)22(17-24(31)32-23)27-9-3-11-29-12-14-30(15-13-29)25-20-5-2-1-4-18(20)8-10-28-25/h1-2,4-8,10,16-17,27H,3,9,11-15H2
InChIKeyAODXAAOVEFUMQT-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one?
The IUPAC name of 6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one (CID 155558181) is 6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one.
What is the SMILES notation for 6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one?
The canonical SMILES for 6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one is O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2cc(Cl)ccc2o1.
What is the InChIKey of 6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one?
The InChIKey is AODXAAOVEFUMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c26-19-6-7-23-21(16-19)22(17-24(31)32-23)27-9-3-11-29-12-14-30(15-13-29)25-20-5-2-1-4-18(20)8-10-28-25/h1-2,4-8,10,16-17,27H,3,9,11-15H2.
What are the key properties of 6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one?
6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-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 6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one is sourced from PubChem (CID 155558181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).