2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione

C25H22N2O4 — CID 118593696

IUPAC2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c2C(CCC3)C(=O)N1CN1C(=O)c2cccc3c2C(CCC3)C1=O
InChIInChI=1S/C25H22N2O4/c28-22-16-9-1-5-14-6-2-10-17(20(14)16)23(29)26(22)13-27-24(30)18-11-3-7-15-8-4-12-19(21(15)18)25(27)31/h1,3,5,7,9,11,17,19H,2,4,6,8,10,12-13H2
InChIKeyQJLDJSVMPUUWOJ-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.15
Rot. Bonds2

About 2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione

2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione (PubChem CID 118593696) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
PubChem CID118593696
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c2C(CCC3)C(=O)N1CN1C(=O)c2cccc3c2C(CCC3)C1=O
InChIInChI=1S/C25H22N2O4/c28-22-16-9-1-5-14-6-2-10-17(20(14)16)23(29)26(22)13-27-24(30)18-11-3-7-15-8-4-12-19(21(15)18)25(27)31/h1,3,5,7,9,11,17,19H,2,4,6,8,10,12-13H2
InChIKeyQJLDJSVMPUUWOJ-UHFFFAOYSA-N
XLogP3.15
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

(3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
CID 70188460
(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 147920349
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
(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
1,2,3,12b-tetrahydrobenzo[k]fluoranthene
CID 615141
(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
4-bromo-2-hydroxy-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
CID 174775458
2-[2-[4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 10548389
(3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
CID 70900021
(3aS)-2-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
CID 70302116

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 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) is 2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c2C(CCC3)C(=O)N1CN1C(=O)c2cccc3c2C(CCC3)C1=O.
What is the InChIKey of 2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is QJLDJSVMPUUWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c28-22-16-9-1-5-14-6-2-10-17(20(14)16)23(29)26(22)13-27-24(30)18-11-3-7-15-8-4-12-19(21(15)18)25(27)31/h1,3,5,7,9,11,17,19H,2,4,6,8,10,12-13H2.
What are the key properties of 2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione?
2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 414.46 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxo-3a,4,5,6-tetrahydrobenzo[de]isoquinolin-2-yl)methyl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 118593696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).