2-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione

C21H19N3O3 — CID 1042830

IUPAC2-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
SMILESCC(C)Cn1c(CN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O
InChIInChI=1S/C21H19N3O3/c1-13(2)11-23-18(22-17-10-6-5-9-16(17)21(23)27)12-24-19(25)14-7-3-4-8-15(14)20(24)26/h3-10,13H,11-12H2,1-2H3
InChIKeyZORANTXOHGLUOY-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.85
Rot. Bonds4

About 2-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione

2-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 1042830) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
PubChem CID1042830
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name2-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
SMILESCC(C)Cn1c(CN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O
InChIInChI=1S/C21H19N3O3/c1-13(2)11-23-18(22-17-10-6-5-9-16(17)21(23)27)12-24-19(25)14-7-3-4-8-15(14)20(24)26/h3-10,13H,11-12H2,1-2H3
InChIKeyZORANTXOHGLUOY-UHFFFAOYSA-N
XLogP2.85
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
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 2-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione (CID 1042830) is 2-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione is CC(C)Cn1c(CN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O.
What is the InChIKey of 2-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is ZORANTXOHGLUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-13(2)11-23-18(22-17-10-6-5-9-16(17)21(23)27)12-24-19(25)14-7-3-4-8-15(14)20(24)26/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione?
2-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 361.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 1042830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).