3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C17H19N3O4 — CID 168556796

IUPAC3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCC1(C)CC(=O)Nc2cc(NC3=CC(=O)N(CCO)C3=O)ccc21
InChIInChI=1S/C17H19N3O4/c1-17(2)9-14(22)19-12-7-10(3-4-11(12)17)18-13-8-15(23)20(5-6-21)16(13)24/h3-4,7-8,18,21H,5-6,9H2,1-2H3,(H,19,22)
InChIKeyMVEXERIWPZAXOR-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.96
Rot. Bonds4

About 3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168556796) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168556796
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCC1(C)CC(=O)Nc2cc(NC3=CC(=O)N(CCO)C3=O)ccc21
InChIInChI=1S/C17H19N3O4/c1-17(2)9-14(22)19-12-7-10(3-4-11(12)17)18-13-8-15(23)20(5-6-21)16(13)24/h3-4,7-8,18,21H,5-6,9H2,1-2H3,(H,19,22)
InChIKeyMVEXERIWPZAXOR-UHFFFAOYSA-N
XLogP0.96
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168556796) is 3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is CC1(C)CC(=O)Nc2cc(NC3=CC(=O)N(CCO)C3=O)ccc21.
What is the InChIKey of 3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is MVEXERIWPZAXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-17(2)9-14(22)19-12-7-10(3-4-11(12)17)18-13-8-15(23)20(5-6-21)16(13)24/h3-4,7-8,18,21H,5-6,9H2,1-2H3,(H,19,22).
What are the key properties of 3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 329.36 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168556796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).