3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C22H19N3O2 — CID 155340546

IUPAC3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(C#Cc2cccc(-c3ccc4ccnc(N)c4c3)c2)C1=O
InChIInChI=1S/C22H19N3O2/c1-25-12-10-22(27,21(25)26)9-7-15-3-2-4-17(13-15)18-6-5-16-8-11-24-20(23)19(16)14-18/h2-6,8,11,13-14,27H,10,12H2,1H3,(H2,23,24)
InChIKeyXDJJZWXCULKACJ-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.43
Rot. Bonds1

About 3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 155340546) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID155340546
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(C#Cc2cccc(-c3ccc4ccnc(N)c4c3)c2)C1=O
InChIInChI=1S/C22H19N3O2/c1-25-12-10-22(27,21(25)26)9-7-15-3-2-4-17(13-15)18-6-5-16-8-11-24-20(23)19(16)14-18/h2-6,8,11,13-14,27H,10,12H2,1H3,(H2,23,24)
InChIKeyXDJJZWXCULKACJ-UHFFFAOYSA-N
XLogP2.43
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 155340546) is 3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CCC(O)(C#Cc2cccc(-c3ccc4ccnc(N)c4c3)c2)C1=O.
What is the InChIKey of 3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is XDJJZWXCULKACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-25-12-10-22(27,21(25)26)9-7-15-3-2-4-17(13-15)18-6-5-16-8-11-24-20(23)19(16)14-18/h2-6,8,11,13-14,27H,10,12H2,1H3,(H2,23,24).
What are the key properties of 3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 357.41 g/mol, XLogP of 2.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 155340546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).