6,6a-dihydroisoindolo[2,3-a]quinazoline-5,11-dione;2-aminobenzamide;2-formylbenzoic acid

C30H24N4O6 — CID 160844754

IUPAC6,6a-dihydroisoindolo[2,3-a]quinazoline-5,11-dione;2-aminobenzamide;2-formylbenzoic acid
SMILESNC(=O)c1ccccc1N.O=C1NC2c3ccccc3C(=O)N2c2ccccc21.O=Cc1ccccc1C(=O)O
InChIInChI=1S/C15H10N2O2.C8H6O3.C7H8N2O/c18-14-11-7-3-4-8-12(11)17-13(16-14)9-5-1-2-6-10(9)15(17)19;9-5-6-3-1-2-4-7(6)8(10)11;8-6-4-2-1-3-5(6)7(9)10/h1-8,13H,(H,16,18);1-5H,(H,10,11);1-4H,8H2,(H2,9,10)
InChIKeySIMNYULOTTXPFP-UHFFFAOYSA-N
MW536.54 g/mol
LogP3.65
Rot. Bonds3

About 6,6a-dihydroisoindolo[2,3-a]quinazoline-5,11-dione;2-aminobenzamide;2-formylbenzoic acid

6,6a-dihydroisoindolo[2,3-a]quinazoline-5,11-dione;2-aminobenzamide;2-formylbenzoic acid (PubChem CID 160844754) has the molecular formula C30H24N4O6 and a molecular weight of 536.54 g/mol. Its IUPAC name is 6,6a-dihydroisoindolo[2,3-a]quinazoline-5,11-dione;2-aminobenzamide;2-formylbenzoic acid.

Molecular Properties

Compound Name6,6a-dihydroisoindolo[2,3-a]quinazoline-5,11-dione;2-aminobenzamide;2-formylbenzoic acid
PubChem CID160844754
Molecular FormulaC30H24N4O6
Molecular Weight536.54 g/mol
Exact Mass536.17
IUPAC Name6,6a-dihydroisoindolo[2,3-a]quinazoline-5,11-dione;2-aminobenzamide;2-formylbenzoic acid
SMILESNC(=O)c1ccccc1N.O=C1NC2c3ccccc3C(=O)N2c2ccccc21.O=Cc1ccccc1C(=O)O
InChIInChI=1S/C15H10N2O2.C8H6O3.C7H8N2O/c18-14-11-7-3-4-8-12(11)17-13(16-14)9-5-1-2-6-10(9)15(17)19;9-5-6-3-1-2-4-7(6)8(10)11;8-6-4-2-1-3-5(6)7(9)10/h1-8,13H,(H,16,18);1-5H,(H,10,11);1-4H,8H2,(H2,9,10)
InChIKeySIMNYULOTTXPFP-UHFFFAOYSA-N
XLogP3.65
TPSA172.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,6a-dihydroisoindolo[2,3-a]quinazoline-5,11-dione;2-aminobenzamide;2-formylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6a-dihydroisoindolo[2,3-a]quinazoline-5,11-dione;2-aminobenzamide;2-formylbenzoic acid?
The IUPAC name of 6,6a-dihydroisoindolo[2,3-a]quinazoline-5,11-dione;2-aminobenzamide;2-formylbenzoic acid (CID 160844754) is 6,6a-dihydroisoindolo[2,3-a]quinazoline-5,11-dione;2-aminobenzamide;2-formylbenzoic acid.
What is the SMILES notation for 6,6a-dihydroisoindolo[2,3-a]quinazoline-5,11-dione;2-aminobenzamide;2-formylbenzoic acid?
The canonical SMILES for 6,6a-dihydroisoindolo[2,3-a]quinazoline-5,11-dione;2-aminobenzamide;2-formylbenzoic acid is NC(=O)c1ccccc1N.O=C1NC2c3ccccc3C(=O)N2c2ccccc21.O=Cc1ccccc1C(=O)O.
What is the InChIKey of 6,6a-dihydroisoindolo[2,3-a]quinazoline-5,11-dione;2-aminobenzamide;2-formylbenzoic acid?
The InChIKey is SIMNYULOTTXPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2.C8H6O3.C7H8N2O/c18-14-11-7-3-4-8-12(11)17-13(16-14)9-5-1-2-6-10(9)15(17)19;9-5-6-3-1-2-4-7(6)8(10)11;8-6-4-2-1-3-5(6)7(9)10/h1-8,13H,(H,16,18);1-5H,(H,10,11);1-4H,8H2,(H2,9,10).
What are the key properties of 6,6a-dihydroisoindolo[2,3-a]quinazoline-5,11-dione;2-aminobenzamide;2-formylbenzoic acid?
6,6a-dihydroisoindolo[2,3-a]quinazoline-5,11-dione;2-aminobenzamide;2-formylbenzoic acid has a molecular weight of 536.54 g/mol, XLogP of 3.65, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6a-dihydroisoindolo[2,3-a]quinazoline-5,11-dione;2-aminobenzamide;2-formylbenzoic acid is sourced from PubChem (CID 160844754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).