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

C25H26N4O2 — CID 121415404

IUPAC4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one
SMILESO=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1
InChIInChI=1S/C25H26N4O2/c30-24-18-22(21-8-3-4-9-23(21)31-24)26-11-5-13-28-14-16-29(17-15-28)25-20-7-2-1-6-19(20)10-12-27-25/h1-4,6-10,12,18,26H,5,11,13-17H2
InChIKeyHXMFOKMPLQPBHW-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.97
Rot. Bonds6

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

4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one (PubChem CID 121415404) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one.

Molecular Properties

Compound Name4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one
PubChem CID121415404
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one
SMILESO=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1
InChIInChI=1S/C25H26N4O2/c30-24-18-22(21-8-3-4-9-23(21)31-24)26-11-5-13-28-14-16-29(17-15-28)25-20-7-2-1-6-19(20)10-12-27-25/h1-4,6-10,12,18,26H,5,11,13-17H2
InChIKeyHXMFOKMPLQPBHW-UHFFFAOYSA-N
XLogP3.97
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.97
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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Related Compounds

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CID 121415395
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CID 121415407
CID 121415407
CID 121415415
CID 121415415
CID 121415469
CID 121415469
CID 121415490
CID 121415490
CID 121415509
CID 121415509
CID 121415540
CID 121415540
CID 121429867
CID 121429867
CID 121433130
CID 121433130
CID 155677673
CID 155677673
CID 155545881
CID 155545881

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one?
The IUPAC name of 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one (CID 121415404) is 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one.
What is the SMILES notation for 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one?
The canonical SMILES for 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one is O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1.
What is the InChIKey of 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one?
The InChIKey is HXMFOKMPLQPBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c30-24-18-22(21-8-3-4-9-23(21)31-24)26-11-5-13-28-14-16-29(17-15-28)25-20-7-2-1-6-19(20)10-12-27-25/h1-4,6-10,12,18,26H,5,11,13-17H2.
What are the key properties of 4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one?
4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one has a molecular weight of 414.51 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 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)propylamino]chromen-2-one is sourced from PubChem (CID 121415404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).