2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione

C19H18N2O2 — CID 11722688

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C19H18N2O2/c22-18-14-5-1-3-13-4-2-6-15(17(13)14)19(23)21(18)16-11-20-9-7-12(16)8-10-20/h1-6,12,16H,7-11H2/t16-/m1/s1
InChIKeyHNEIGAAGXACRLT-MRXNPFEDSA-N
MW306.36 g/mol
LogP2.53
Rot. Bonds1

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 11722688) has the molecular formula C19H18N2O2 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID11722688
Molecular FormulaC19H18N2O2
Molecular Weight306.36 g/mol
Exact Mass306.14
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C19H18N2O2/c22-18-14-5-1-3-13-4-2-6-15(17(13)14)19(23)21(18)16-11-20-9-7-12(16)8-10-20/h1-6,12,16H,7-11H2/t16-/m1/s1
InChIKeyHNEIGAAGXACRLT-MRXNPFEDSA-N
XLogP2.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

Palonosetron
CID 6337614
Palonosetron Hydrochloride
CID 6918303
2,9-dimethylanthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone
CID 79657
Palonosetron, (3aR)-
CID 148211
Elinafide
CID 444912
Naphthalenediimide
CID 157464
2-Benzyl-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 267579
2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
CID 2834616
Azonafide
CID 9948896
RS 42358-197
CID 148209
6-Amino-2-(1-aza-bicyclo[2.2.2]oct-3-yl)-benzo[de]isoquinoline-1,3-dione
CID 9905203
3-(1,3-Dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 10440396

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione (CID 11722688) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1[C@@H]1CN2CCC1CC2.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is HNEIGAAGXACRLT-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18N2O2/c22-18-14-5-1-3-13-4-2-6-15(17(13)14)19(23)21(18)16-11-20-9-7-12(16)8-10-20/h1-6,12,16H,7-11H2/t16-/m1/s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 306.36 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 11722688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).