(3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione

C19H22N2O2 — CID 70188460

IUPAC(3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c2[C@H](CCC3)C(=O)N1C1CN2CCC1CC2
InChIInChI=1S/C19H22N2O2/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/h1,3,5,12,15-16H,2,4,6-11H2/t15-,16?/m0/s1
InChIKeyPORUYLSKWJNKJR-VYRBHSGPSA-N
MW310.40 g/mol
LogP2.18
Rot. Bonds1

About (3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione

(3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione (PubChem CID 70188460) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
PubChem CID70188460
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c2[C@H](CCC3)C(=O)N1C1CN2CCC1CC2
InChIInChI=1S/C19H22N2O2/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/h1,3,5,12,15-16H,2,4,6-11H2/t15-,16?/m0/s1
InChIKeyPORUYLSKWJNKJR-VYRBHSGPSA-N
XLogP2.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid
CID 22866647
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
CID 6337614
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
CID 91903011
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione
CID 18645244
2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
CID 118593696
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;(E)-but-2-enedioic acid
CID 71511340
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;nitric acid
CID 71511254
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-oxopropanoic acid
CID 71511316
(9aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylidene-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline
CID 143746267
(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 147920349
2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 45264684
(3aS)-2-[(3S)-2,2,3-trideuterio-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
CID 46782679

Frequently Asked Questions

What is the IUPAC name of (3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of (3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione (CID 70188460) is (3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for (3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for (3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c2[C@H](CCC3)C(=O)N1C1CN2CCC1CC2.
What is the InChIKey of (3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is PORUYLSKWJNKJR-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H22N2O2/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/h1,3,5,12,15-16H,2,4,6-11H2/t15-,16?/m0/s1.
What are the key properties of (3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione?
(3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 310.40 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 70188460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).