6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione

C20H21N3O2 — CID 142101682

IUPAC6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione
SMILESCc1cc2c3c(cccc3c1N)C(=O)N(C1CN3CCC1CC3)C2=O
InChIInChI=1S/C20H21N3O2/c1-11-9-15-17-13(18(11)21)3-2-4-14(17)19(24)23(20(15)25)16-10-22-7-5-12(16)6-8-22/h2-4,9,12,16H,5-8,10,21H2,1H3
InChIKeyFCXZEQPLDZCINW-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.42
Rot. Bonds1

About 6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione

6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione (PubChem CID 142101682) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione
PubChem CID142101682
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione
SMILESCc1cc2c3c(cccc3c1N)C(=O)N(C1CN3CCC1CC3)C2=O
InChIInChI=1S/C20H21N3O2/c1-11-9-15-17-13(18(11)21)3-2-4-14(17)19(24)23(20(15)25)16-10-22-7-5-12(16)6-8-22/h2-4,9,12,16H,5-8,10,21H2,1H3
InChIKeyFCXZEQPLDZCINW-UHFFFAOYSA-N
XLogP2.42
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione
CID 70042325
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione
CID 18645244
6-amino-2-(1-azabicyclo[3.3.1]nonan-4-yl)-5-chlorobenzo[de]isoquinoline-1,3-dione
CID 19769333
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one
CID 11779116
(3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
CID 70188460
2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-4-phenylisoquinolin-1-one
CID 134913438
6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 22623935
2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-3H-imidazo[1,5-a]indol-1-one
CID 19042949
6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
CID 53317927
6-amino-2-cyclohexylbenzo[de]isoquinoline-1,3-dione
CID 18400496
2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 45264684
2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one
CID 163212941

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione (CID 142101682) is 6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione is Cc1cc2c3c(cccc3c1N)C(=O)N(C1CN3CCC1CC3)C2=O.
What is the InChIKey of 6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is FCXZEQPLDZCINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-11-9-15-17-13(18(11)21)3-2-4-14(17)19(24)23(20(15)25)16-10-22-7-5-12(16)6-8-22/h2-4,9,12,16H,5-8,10,21H2,1H3.
What are the key properties of 6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione?
6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 335.41 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 142101682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).