4-[3-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one

C26H28N4O3 — CID 155560768

IUPAC4-[3-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
SMILESCOc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1
InChIInChI=1S/C26H28N4O3/c1-32-20-8-7-19-9-11-28-26(22(19)17-20)30-15-13-29(14-16-30)12-4-10-27-23-18-25(31)33-24-6-3-2-5-21(23)24/h2-3,5-9,11,17-18,27H,4,10,12-16H2,1H3
InChIKeyYLKRJZMQGDSHIU-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.97
Rot. Bonds7

About 4-[3-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one

4-[3-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one (PubChem CID 155560768) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[3-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one.

Molecular Properties

Compound Name4-[3-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
PubChem CID155560768
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name4-[3-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
SMILESCOc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1
InChIInChI=1S/C26H28N4O3/c1-32-20-8-7-19-9-11-28-26(22(19)17-20)30-15-13-29(14-16-30)12-4-10-27-23-18-25(31)33-24-6-3-2-5-21(23)24/h2-3,5-9,11,17-18,27H,4,10,12-16H2,1H3
InChIKeyYLKRJZMQGDSHIU-UHFFFAOYSA-N
XLogP3.97
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-[2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl]-amine
CID 10474096
N-(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-3-(4-pyridin-2-yl-piperazin-1-yl)-propionamide
CID 10715654
4-[[3-(4-Isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one
CID 121415395
4-[3-(4-Isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one
CID 121415404
4-[4-[4-(7-Fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxybutyl]chromen-2-one
CID 121415407
6-Fluoro-4-[[2-hydroxy-3-[4-(1,6-naphthyridin-5-yl)piperazin-1-yl]propyl]amino]chromen-2-one
CID 121415415
4-[3-[4-(7-Chloroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
CID 121415469
6-Fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one
CID 121415490
6-Fluoro-4-[[3-[4-(3-fluoro-7-methoxyisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]chromen-2-one
CID 121415540
4-[3-[4-(7-Fluoroisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
CID 121429867
3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-N-(2-oxochromen-4-yl)propanamide
CID 121433130
7-[[4-(2-Methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one
CID 155677673

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
The IUPAC name of 4-[3-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one (CID 155560768) is 4-[3-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one.
What is the SMILES notation for 4-[3-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
The canonical SMILES for 4-[3-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one is COc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1.
What is the InChIKey of 4-[3-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
The InChIKey is YLKRJZMQGDSHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-32-20-8-7-19-9-11-28-26(22(19)17-20)30-15-13-29(14-16-30)12-4-10-27-23-18-25(31)33-24-6-3-2-5-21(23)24/h2-3,5-9,11,17-18,27H,4,10,12-16H2,1H3.
What are the key properties of 4-[3-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
4-[3-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one has a molecular weight of 444.54 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(7-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one is sourced from PubChem (CID 155560768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).