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

C26H28N4O3 — CID 155511431

IUPAC4-[3-[4-(3-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
SMILESCOc1cc2ccccc2c(N2CCN(CCCNc3cc(=O)oc4ccccc34)CC2)n1
InChIInChI=1S/C26H28N4O3/c1-32-24-17-19-7-2-3-8-20(19)26(28-24)30-15-13-29(14-16-30)12-6-11-27-22-18-25(31)33-23-10-5-4-9-21(22)23/h2-5,7-10,17-18,27H,6,11-16H2,1H3
InChIKeyAKIKUUYQRVGMJH-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.97
Rot. Bonds7

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

4-[3-[4-(3-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one (PubChem CID 155511431) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[3-[4-(3-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one.

Molecular Properties

Compound Name4-[3-[4-(3-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
PubChem CID155511431
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name4-[3-[4-(3-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
SMILESCOc1cc2ccccc2c(N2CCN(CCCNc3cc(=O)oc4ccccc34)CC2)n1
InChIInChI=1S/C26H28N4O3/c1-32-24-17-19-7-2-3-8-20(19)26(28-24)30-15-13-29(14-16-30)12-6-11-27-22-18-25(31)33-23-10-5-4-9-21(22)23/h2-5,7-10,17-18,27H,6,11-16H2,1H3
InChIKeyAKIKUUYQRVGMJH-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

4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylamino]chromen-2-one;hydrochloride
CID 121417612
4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one
CID 155549145
6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one
CID 155558181
4-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342538
4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342674
4-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342629
4-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342689
tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate;tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate;bis(tert-butyl 4-[3-[(2-oxochromen-4-yl)amino]propyl]piperazine-1-carboxylate);tert-butyl piperazine-1-carboxylate
CID 157349750
4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342397
4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342464
4-(2-aminoethylamino)chromen-2-one
CID 119085544
4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride
CID 121415478

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
The IUPAC name of 4-[3-[4-(3-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one (CID 155511431) is 4-[3-[4-(3-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one.
What is the SMILES notation for 4-[3-[4-(3-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
The canonical SMILES for 4-[3-[4-(3-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one is COc1cc2ccccc2c(N2CCN(CCCNc3cc(=O)oc4ccccc34)CC2)n1.
What is the InChIKey of 4-[3-[4-(3-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
The InChIKey is AKIKUUYQRVGMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-32-24-17-19-7-2-3-8-20(19)26(28-24)30-15-13-29(14-16-30)12-6-11-27-22-18-25(31)33-23-10-5-4-9-21(22)23/h2-5,7-10,17-18,27H,6,11-16H2,1H3.
What are the key properties of 4-[3-[4-(3-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one?
4-[3-[4-(3-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-(3-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one is sourced from PubChem (CID 155511431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).