1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione

C18H22N3O3+ — CID 7911016

IUPAC1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(C2CCCC2)C(=O)N1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C18H21N3O3/c22-16-17(23)21(15-7-3-4-8-15)18(24)20(16)12-19-10-9-13-5-1-2-6-14(13)11-19/h1-2,5-6,15H,3-4,7-12H2/p+1
InChIKeyVADYFUDWGPIEIQ-UHFFFAOYSA-O
MW328.39 g/mol
LogP0.32
Rot. Bonds3

About 1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione

1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione (PubChem CID 7911016) has the molecular formula C18H22N3O3+ and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione
PubChem CID7911016
Molecular FormulaC18H22N3O3+
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(C2CCCC2)C(=O)N1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C18H21N3O3/c22-16-17(23)21(15-7-3-4-8-15)18(24)20(16)12-19-10-9-13-5-1-2-6-14(13)11-19/h1-2,5-6,15H,3-4,7-12H2/p+1
InChIKeyVADYFUDWGPIEIQ-UHFFFAOYSA-O
XLogP0.32
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione 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 1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione (CID 7911016) is 1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione is O=C1C(=O)N(C2CCCC2)C(=O)N1C[NH+]1CCc2ccccc2C1.
What is the InChIKey of 1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione?
The InChIKey is VADYFUDWGPIEIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O3/c22-16-17(23)21(15-7-3-4-8-15)18(24)20(16)12-19-10-9-13-5-1-2-6-14(13)11-19/h1-2,5-6,15H,3-4,7-12H2/p+1.
What are the key properties of 1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione?
1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione has a molecular weight of 328.39 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 7911016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).