2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione

C19H21N3O4 — CID 167849998

IUPAC2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione
SMILESO=C1NC2CCCC1CN(C(=O)CCN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C19H21N3O4/c23-16(21-10-12-4-3-5-13(11-21)20-17(12)24)8-9-22-18(25)14-6-1-2-7-15(14)19(22)26/h1-2,6-7,12-13H,3-5,8-11H2,(H,20,24)
InChIKeyFCXWCKCGVQMEBJ-UHFFFAOYSA-N
MW355.39 g/mol
LogP0.80
Rot. Bonds3

About 2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione

2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione (PubChem CID 167849998) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione
PubChem CID167849998
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione
SMILESO=C1NC2CCCC1CN(C(=O)CCN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C19H21N3O4/c23-16(21-10-12-4-3-5-13(11-21)20-17(12)24)8-9-22-18(25)14-6-1-2-7-15(14)19(22)26/h1-2,6-7,12-13H,3-5,8-11H2,(H,20,24)
InChIKeyFCXWCKCGVQMEBJ-UHFFFAOYSA-N
XLogP0.80
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione with MolForge

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Related Compounds

(1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
CID 77094676
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110867879
(3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951279
2-(3-morpholin-4-yl-3-oxopropyl)isoindole-1,3-dione
CID 594743
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 44782372
2-[3-(4-benzoylpiperidin-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 51323644
2-[3-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]isoindole-1,3-dione
CID 23374871
2-[3-(2-benzyl-6-methylmorpholin-4-yl)-3-oxopropyl]isoindole-1,3-dione
CID 110644164
2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90595027
2-[3-[4-(4-methylphenoxy)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 110397075
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione
CID 110727933

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione (CID 167849998) is 2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione is O=C1NC2CCCC1CN(C(=O)CCN1C(=O)c3ccccc3C1=O)C2.
What is the InChIKey of 2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione?
The InChIKey is FCXWCKCGVQMEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-16(21-10-12-4-3-5-13(11-21)20-17(12)24)8-9-22-18(25)14-6-1-2-7-15(14)19(22)26/h1-2,6-7,12-13H,3-5,8-11H2,(H,20,24).
What are the key properties of 2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione?
2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione has a molecular weight of 355.39 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-(10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 167849998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).