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

C25H25N5O — CID 118679197

IUPAC4-[4-[(1R)-3-(5-amino-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cccc5c(=O)[nH]4)CC3)CC2)cc1
InChIInChI=1S/C25H25N5O/c26-16-17-4-7-19(8-5-17)29-10-12-30(13-11-29)20-9-6-18(14-20)24-15-22-21(25(31)28-24)2-1-3-23(22)27/h1-5,7-8,14-15,20H,6,9-13,27H2,(H,28,31)/t20-/m1/s1
InChIKeyUYSWVENMUWDLDZ-HXUWFJFHSA-N
MW411.51 g/mol
LogP3.35
Rot. Bonds3

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

4-[4-[(1R)-3-(5-amino-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile (PubChem CID 118679197) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-[4-[(1R)-3-(5-amino-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(1R)-3-(5-amino-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
PubChem CID118679197
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name4-[4-[(1R)-3-(5-amino-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cccc5c(=O)[nH]4)CC3)CC2)cc1
InChIInChI=1S/C25H25N5O/c26-16-17-4-7-19(8-5-17)29-10-12-30(13-11-29)20-9-6-18(14-20)24-15-22-21(25(31)28-24)2-1-3-23(22)27/h1-5,7-8,14-15,20H,6,9-13,27H2,(H,28,31)/t20-/m1/s1
InChIKeyUYSWVENMUWDLDZ-HXUWFJFHSA-N
XLogP3.35
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.35
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-[(1R)-3-(5-amino-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(1R)-3-(5-amino-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile (CID 118679197) is 4-[4-[(1R)-3-(5-amino-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(1R)-3-(5-amino-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(1R)-3-(5-amino-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cccc5c(=O)[nH]4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[(1R)-3-(5-amino-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
The InChIKey is UYSWVENMUWDLDZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H25N5O/c26-16-17-4-7-19(8-5-17)29-10-12-30(13-11-29)20-9-6-18(14-20)24-15-22-21(25(31)28-24)2-1-3-23(22)27/h1-5,7-8,14-15,20H,6,9-13,27H2,(H,28,31)/t20-/m1/s1.
What are the key properties of 4-[4-[(1R)-3-(5-amino-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
4-[4-[(1R)-3-(5-amino-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile has a molecular weight of 411.51 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-3-(5-amino-1-oxo-2H-isoquinolin-3-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 118679197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).