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

C26H26N4O2 — CID 121415395

IUPAC4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one
SMILESO=c1cc(NC2CC(N3CCN(c4nccc5ccccc45)CC3)C2)c2ccccc2o1
InChIInChI=1S/C26H26N4O2/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
InChIKeyBEOVKUPOSOHJTC-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.11
Rot. Bonds4

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

4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one (PubChem CID 121415395) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one.

Molecular Properties

Compound Name4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one
PubChem CID121415395
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one
SMILESO=c1cc(NC2CC(N3CCN(c4nccc5ccccc45)CC3)C2)c2ccccc2o1
InChIInChI=1S/C26H26N4O2/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
InChIKeyBEOVKUPOSOHJTC-UHFFFAOYSA-N
XLogP4.11
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.11
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?
The IUPAC name of 4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one (CID 121415395) is 4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one.
What is the SMILES notation for 4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one?
The canonical SMILES for 4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one is 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?
The InChIKey is BEOVKUPOSOHJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/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.
What are the key properties of 4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one?
4-[[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]amino]chromen-2-one has a molecular weight of 426.52 g/mol, XLogP of 4.11, 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 is sourced from PubChem (CID 121415395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).