4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile

C23H25N5O — CID 126483579

IUPAC4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CCCc3cc4c(N)cccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H25N5O/c24-16-17-6-8-19(9-7-17)28-13-11-27(12-14-28)10-2-3-18-15-21-20(23(29)26-18)4-1-5-22(21)25/h1,4-9,15H,2-3,10-14,25H2,(H,26,29)
InChIKeyDQFNQJDEGHPCEJ-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.74
Rot. Bonds5

About 4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile

4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile (PubChem CID 126483579) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile
PubChem CID126483579
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CCCc3cc4c(N)cccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H25N5O/c24-16-17-6-8-19(9-7-17)28-13-11-27(12-14-28)10-2-3-18-15-21-20(23(29)26-18)4-1-5-22(21)25/h1,4-9,15H,2-3,10-14,25H2,(H,26,29)
InChIKeyDQFNQJDEGHPCEJ-UHFFFAOYSA-N
XLogP2.74
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile (CID 126483579) is 4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(CCCc3cc4c(N)cccc4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile?
The InChIKey is DQFNQJDEGHPCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c24-16-17-6-8-19(9-7-17)28-13-11-27(12-14-28)10-2-3-18-15-21-20(23(29)26-18)4-1-5-22(21)25/h1,4-9,15H,2-3,10-14,25H2,(H,26,29).
What are the key properties of 4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile?
4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile has a molecular weight of 387.49 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 126483579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).