4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride

C26H27ClN4O2 — CID 121415478

IUPAC4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride
SMILESCl.O=c1cc(NC2CC(N3CCN(c4nccc5ccccc45)CC3)C2)c2ccccc2o1
InChIInChI=1S/C26H26N4O2.ClH/c31-25-17-23(22-7-3-4-8-24(22)32-25)28-19-15-20(16-19)29-11-13-30(14-12-29)26-21-6-2-1-5-18(21)9-10-27-26;/h1-10,17,19-20,28H,11-16H2;1H
InChIKeyWNPLASQDJHMTOO-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.53
Rot. Bonds4

About 4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride

4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride (PubChem CID 121415478) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride
PubChem CID121415478
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride
SMILESCl.O=c1cc(NC2CC(N3CCN(c4nccc5ccccc45)CC3)C2)c2ccccc2o1
InChIInChI=1S/C26H26N4O2.ClH/c31-25-17-23(22-7-3-4-8-24(22)32-25)28-19-15-20(16-19)29-11-13-30(14-12-29)26-21-6-2-1-5-18(21)9-10-27-26;/h1-10,17,19-20,28H,11-16H2;1H
InChIKeyWNPLASQDJHMTOO-UHFFFAOYSA-N
XLogP4.53
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride?
The IUPAC name of 4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride (CID 121415478) is 4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride.
What is the SMILES notation for 4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride?
The canonical SMILES for 4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride is Cl.O=c1cc(NC2CC(N3CCN(c4nccc5ccccc45)CC3)C2)c2ccccc2o1.
What is the InChIKey of 4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride?
The InChIKey is WNPLASQDJHMTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2.ClH/c31-25-17-23(22-7-3-4-8-24(22)32-25)28-19-15-20(16-19)29-11-13-30(14-12-29)26-21-6-2-1-5-18(21)9-10-27-26;/h1-10,17,19-20,28H,11-16H2;1H.
What are the key properties of 4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride?
4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one;hydrochloride has a molecular weight of 462.98 g/mol, XLogP of 4.53, 4 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)cyclobutyl]amino]chromen-2-one;hydrochloride is sourced from PubChem (CID 121415478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).