3-methyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2-oxopyrrolidine-3-carboxamide

C16H19N3O3 — CID 136558371

IUPAC3-methyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2-oxopyrrolidine-3-carboxamide
SMILESCN1CCc2ccc(NC(=O)C3(C)CCNC3=O)cc2C1=O
InChIInChI=1S/C16H19N3O3/c1-16(6-7-17-14(16)21)15(22)18-11-4-3-10-5-8-19(2)13(20)12(10)9-11/h3-4,9H,5-8H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyPDZOTKRCNKITED-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.78
Rot. Bonds2

About 3-methyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2-oxopyrrolidine-3-carboxamide

3-methyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 136558371) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-methyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2-oxopyrrolidine-3-carboxamide
PubChem CID136558371
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name3-methyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2-oxopyrrolidine-3-carboxamide
SMILESCN1CCc2ccc(NC(=O)C3(C)CCNC3=O)cc2C1=O
InChIInChI=1S/C16H19N3O3/c1-16(6-7-17-14(16)21)15(22)18-11-4-3-10-5-8-19(2)13(20)12(10)9-11/h3-4,9H,5-8H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyPDZOTKRCNKITED-UHFFFAOYSA-N
XLogP0.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 3-methyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2-oxopyrrolidine-3-carboxamide (CID 136558371) is 3-methyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 3-methyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 3-methyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2-oxopyrrolidine-3-carboxamide is CN1CCc2ccc(NC(=O)C3(C)CCNC3=O)cc2C1=O.
What is the InChIKey of 3-methyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is PDZOTKRCNKITED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-16(6-7-17-14(16)21)15(22)18-11-4-3-10-5-8-19(2)13(20)12(10)9-11/h3-4,9H,5-8H2,1-2H3,(H,17,21)(H,18,22).
What are the key properties of 3-methyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2-oxopyrrolidine-3-carboxamide?
3-methyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 136558371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).