2-methylbenzo[de]isoquinoline-1,3-dione;N-methylcyclohexanimine;2-methylisoindole-1,3-dione

C29H29N3O4 — CID 159617958

IUPAC2-methylbenzo[de]isoquinoline-1,3-dione;N-methylcyclohexanimine;2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2cccc3cccc(c23)C1=O.CN1C(=O)c2ccccc2C1=O.CN=C1CCCCC1
InChIInChI=1S/C13H9NO2.C9H7NO2.C7H13N/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-8-7-5-3-2-4-6-7/h2-7H,1H3;2-5H,1H3;2-6H2,1H3
InChIKeyMNNGEPXDCYJXFT-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.00
Rot. Bonds

About 2-methylbenzo[de]isoquinoline-1,3-dione;N-methylcyclohexanimine;2-methylisoindole-1,3-dione

2-methylbenzo[de]isoquinoline-1,3-dione;N-methylcyclohexanimine;2-methylisoindole-1,3-dione (PubChem CID 159617958) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-methylbenzo[de]isoquinoline-1,3-dione;N-methylcyclohexanimine;2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-methylbenzo[de]isoquinoline-1,3-dione;N-methylcyclohexanimine;2-methylisoindole-1,3-dione
PubChem CID159617958
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name2-methylbenzo[de]isoquinoline-1,3-dione;N-methylcyclohexanimine;2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2cccc3cccc(c23)C1=O.CN1C(=O)c2ccccc2C1=O.CN=C1CCCCC1
InChIInChI=1S/C13H9NO2.C9H7NO2.C7H13N/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-8-7-5-3-2-4-6-7/h2-7H,1H3;2-5H,1H3;2-6H2,1H3
InChIKeyMNNGEPXDCYJXFT-UHFFFAOYSA-N
XLogP5.00
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-methylbenzo[de]isoquinoline-1,3-dione;N-methylcyclohexanimine;2-methylisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
CID 91221858
2-methylisoindole-1,3-dione;piperidine
CID 153376535
N,N-dimethylpropan-1-amine;2-methylbenzo[de]isoquinoline-1,3-dione
CID 160559905
2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 3389100
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;terbium
CID 58019216
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+)
CID 58019231
gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 174736073
2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione
CID 161413716
5-[ethyl(methyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione
CID 118488344
2-methylisoindole-1,3-dione;pyridine
CID 174877202
ethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine
CID 158129896
2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 132965970

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzo[de]isoquinoline-1,3-dione;N-methylcyclohexanimine;2-methylisoindole-1,3-dione?
The IUPAC name of 2-methylbenzo[de]isoquinoline-1,3-dione;N-methylcyclohexanimine;2-methylisoindole-1,3-dione (CID 159617958) is 2-methylbenzo[de]isoquinoline-1,3-dione;N-methylcyclohexanimine;2-methylisoindole-1,3-dione.
What is the SMILES notation for 2-methylbenzo[de]isoquinoline-1,3-dione;N-methylcyclohexanimine;2-methylisoindole-1,3-dione?
The canonical SMILES for 2-methylbenzo[de]isoquinoline-1,3-dione;N-methylcyclohexanimine;2-methylisoindole-1,3-dione is CN1C(=O)c2cccc3cccc(c23)C1=O.CN1C(=O)c2ccccc2C1=O.CN=C1CCCCC1.
What is the InChIKey of 2-methylbenzo[de]isoquinoline-1,3-dione;N-methylcyclohexanimine;2-methylisoindole-1,3-dione?
The InChIKey is MNNGEPXDCYJXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2.C9H7NO2.C7H13N/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-8-7-5-3-2-4-6-7/h2-7H,1H3;2-5H,1H3;2-6H2,1H3.
What are the key properties of 2-methylbenzo[de]isoquinoline-1,3-dione;N-methylcyclohexanimine;2-methylisoindole-1,3-dione?
2-methylbenzo[de]isoquinoline-1,3-dione;N-methylcyclohexanimine;2-methylisoindole-1,3-dione has a molecular weight of 483.57 g/mol, XLogP of 5.00, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzo[de]isoquinoline-1,3-dione;N-methylcyclohexanimine;2-methylisoindole-1,3-dione is sourced from PubChem (CID 159617958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).