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

C26H28N4O2 — CID 155546018

IUPAC4-[3-[4-(3-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
SMILESCc1cc2ccccc2c(N2CCN(CCCNc3cc(=O)oc4ccccc34)CC2)n1
InChIInChI=1S/C26H28N4O2/c1-19-17-20-7-2-3-8-21(20)26(28-19)30-15-13-29(14-16-30)12-6-11-27-23-18-25(31)32-24-10-5-4-9-22(23)24/h2-5,7-10,17-18,27H,6,11-16H2,1H3
InChIKeyXCFVPWQVYSVMHU-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.27
Rot. Bonds6

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

4-[3-[4-(3-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one (PubChem CID 155546018) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-[3-[4-(3-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one.

Molecular Properties

Compound Name4-[3-[4-(3-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
PubChem CID155546018
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name4-[3-[4-(3-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
SMILESCc1cc2ccccc2c(N2CCN(CCCNc3cc(=O)oc4ccccc34)CC2)n1
InChIInChI=1S/C26H28N4O2/c1-19-17-20-7-2-3-8-21(20)26(28-19)30-15-13-29(14-16-30)12-6-11-27-23-18-25(31)32-24-10-5-4-9-22(23)24/h2-5,7-10,17-18,27H,6,11-16H2,1H3
InChIKeyXCFVPWQVYSVMHU-UHFFFAOYSA-N
XLogP4.27
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.27
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

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
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
4-[[3-[4-(3,7-Difluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-6-fluoro-1,3-benzoxazin-2-one
CID 121415509
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
(2E)-N-[4-Methyl-2-(piperidin-1-YL)quinolin-6-YL]-3-[2-(propan-2-yloxy)phenyl]prop-2-enamide
CID 6309017
7-Piperazin-1-yl-6H-5-oxa-8-aza-benzo[c]phenanthrene
CID 10018725
8-Piperazin-1-yl-6,7-dihydro-[1]benzoxepino[4,5-c]quinoline
CID 10359357
7-(4-Methyl-1-piperazinyl)-6H-[1]benzopyrano[3,4-c]quinoline
CID 10382039

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
The IUPAC name of 4-[3-[4-(3-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one (CID 155546018) is 4-[3-[4-(3-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one.
What is the SMILES notation for 4-[3-[4-(3-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
The canonical SMILES for 4-[3-[4-(3-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one is Cc1cc2ccccc2c(N2CCN(CCCNc3cc(=O)oc4ccccc34)CC2)n1.
What is the InChIKey of 4-[3-[4-(3-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
The InChIKey is XCFVPWQVYSVMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-19-17-20-7-2-3-8-21(20)26(28-19)30-15-13-29(14-16-30)12-6-11-27-23-18-25(31)32-24-10-5-4-9-22(23)24/h2-5,7-10,17-18,27H,6,11-16H2,1H3.
What are the key properties of 4-[3-[4-(3-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
4-[3-[4-(3-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one has a molecular weight of 428.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-methylisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one is sourced from PubChem (CID 155546018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).