1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione

C19H22N2O4 — CID 162814721

IUPAC1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione
SMILESCNc1cccc2c1C(=O)C1C(=O)N(C(=O)CC(C)=O)C(C)(C)C1C2
InChIInChI=1S/C19H22N2O4/c1-10(22)8-14(23)21-18(25)16-12(19(21,2)3)9-11-6-5-7-13(20-4)15(11)17(16)24/h5-7,12,16,20H,8-9H2,1-4H3
InChIKeyFRHIEXGDYQMFJP-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.83
Rot. Bonds3

About 1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione

1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione (PubChem CID 162814721) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione.

Molecular Properties

Compound Name1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione
PubChem CID162814721
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione
SMILESCNc1cccc2c1C(=O)C1C(=O)N(C(=O)CC(C)=O)C(C)(C)C1C2
InChIInChI=1S/C19H22N2O4/c1-10(22)8-14(23)21-18(25)16-12(19(21,2)3)9-11-6-5-7-13(20-4)15(11)17(16)24/h5-7,12,16,20H,8-9H2,1-4H3
InChIKeyFRHIEXGDYQMFJP-UHFFFAOYSA-N
XLogP1.83
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,5-Bis(3-(diethylamino)propionamido)anthracene-9,10-dione
CID 10767451
2-(2,6-diisopropylphenyl)-5-amino-1H-isoindole-1,3-dione
CID 1235479
N-(2-isobutyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-3-methylbenzamide
CID 973482
N-(1,3-Dioxo-2-m-tolyl-2,3-dihydro-1H-isoindol-4-yl)-acetamide
CID 830808
4-acetyl-N-(1,3-dioxoisoindolin-5-yl)benzamide
CID 3291607
3-Dimethylamino-N-[5-(3-dimethylamino-propionylamino)-9,10-dioxo-9,10-dihydro-anthracen-1-yl]-propionamide
CID 10550885
3-Dimethylamino-N-[8-(3-dimethylamino-propionylamino)-9,10-dioxo-9,10-dihydro-anthracen-1-yl]-propionamide
CID 10694214
N-[9,10-dioxo-5-(3-pyrrolidin-1-ylpropanoylamino)anthracen-1-yl]-3-pyrrolidin-1-ylpropanamide
CID 10696358
1,8-Bis[3-(diethylamino) propionamido]anthraquinone
CID 10767452
N-[9,10-dioxo-8-(3-pyrrolidin-1-ylpropanoylamino)anthracen-1-yl]-3-pyrrolidin-1-ylpropanamide
CID 10814862
6-acetyl-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 10960943
Cyclopiamide
CID 180420

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione?
The IUPAC name of 1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione (CID 162814721) is 1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione.
What is the SMILES notation for 1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione?
The canonical SMILES for 1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione is CNc1cccc2c1C(=O)C1C(=O)N(C(=O)CC(C)=O)C(C)(C)C1C2.
What is the InChIKey of 1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione?
The InChIKey is FRHIEXGDYQMFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-10(22)8-14(23)21-18(25)16-12(19(21,2)3)9-11-6-5-7-13(20-4)15(11)17(16)24/h5-7,12,16,20H,8-9H2,1-4H3.
What are the key properties of 1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione?
1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione has a molecular weight of 342.40 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione is sourced from PubChem (CID 162814721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).