N-[1-[3-(5-oxo-1,2,4-triazolidin-3-yl)isoquinolin-1-yl]pyrrolidin-3-yl]prop-2-enamide

C18H20N6O2 — CID 139208694

IUPACN-[1-[3-(5-oxo-1,2,4-triazolidin-3-yl)isoquinolin-1-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(c2nc(C3NNC(=O)N3)cc3ccccc23)C1
InChIInChI=1S/C18H20N6O2/c1-2-15(25)19-12-7-8-24(10-12)17-13-6-4-3-5-11(13)9-14(20-17)16-21-18(26)23-22-16/h2-6,9,12,16,22H,1,7-8,10H2,(H,19,25)(H2,21,23,26)
InChIKeyRDAUVLJFXVQEQM-UHFFFAOYSA-N
MW352.40 g/mol
LogP0.93
Rot. Bonds4

About N-[1-[3-(5-oxo-1,2,4-triazolidin-3-yl)isoquinolin-1-yl]pyrrolidin-3-yl]prop-2-enamide

N-[1-[3-(5-oxo-1,2,4-triazolidin-3-yl)isoquinolin-1-yl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 139208694) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is N-[1-[3-(5-oxo-1,2,4-triazolidin-3-yl)isoquinolin-1-yl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[3-(5-oxo-1,2,4-triazolidin-3-yl)isoquinolin-1-yl]pyrrolidin-3-yl]prop-2-enamide
PubChem CID139208694
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC NameN-[1-[3-(5-oxo-1,2,4-triazolidin-3-yl)isoquinolin-1-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(c2nc(C3NNC(=O)N3)cc3ccccc23)C1
InChIInChI=1S/C18H20N6O2/c1-2-15(25)19-12-7-8-24(10-12)17-13-6-4-3-5-11(13)9-14(20-17)16-21-18(26)23-22-16/h2-6,9,12,16,22H,1,7-8,10H2,(H,19,25)(H2,21,23,26)
InChIKeyRDAUVLJFXVQEQM-UHFFFAOYSA-N
XLogP0.93
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[1-[3-(5-oxo-1,2,4-triazolidin-3-yl)isoquinolin-1-yl]pyrrolidin-3-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(5-oxo-1,2,4-triazolidin-3-yl)isoquinolin-1-yl]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[1-[3-(5-oxo-1,2,4-triazolidin-3-yl)isoquinolin-1-yl]pyrrolidin-3-yl]prop-2-enamide (CID 139208694) is N-[1-[3-(5-oxo-1,2,4-triazolidin-3-yl)isoquinolin-1-yl]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[3-(5-oxo-1,2,4-triazolidin-3-yl)isoquinolin-1-yl]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-[3-(5-oxo-1,2,4-triazolidin-3-yl)isoquinolin-1-yl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CCN(c2nc(C3NNC(=O)N3)cc3ccccc23)C1.
What is the InChIKey of N-[1-[3-(5-oxo-1,2,4-triazolidin-3-yl)isoquinolin-1-yl]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is RDAUVLJFXVQEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-2-15(25)19-12-7-8-24(10-12)17-13-6-4-3-5-11(13)9-14(20-17)16-21-18(26)23-22-16/h2-6,9,12,16,22H,1,7-8,10H2,(H,19,25)(H2,21,23,26).
What are the key properties of N-[1-[3-(5-oxo-1,2,4-triazolidin-3-yl)isoquinolin-1-yl]pyrrolidin-3-yl]prop-2-enamide?
N-[1-[3-(5-oxo-1,2,4-triazolidin-3-yl)isoquinolin-1-yl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 352.40 g/mol, XLogP of 0.93, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(5-oxo-1,2,4-triazolidin-3-yl)isoquinolin-1-yl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 139208694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).