2-[4-(1-azatricyclo[3.3.1.13,7]decan-3-yl)-3-oxobutan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C21H28N2O4 — CID 160543721

IUPAC2-[4-(1-azatricyclo[3.3.1.13,7]decan-3-yl)-3-oxobutan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(C(=O)CC12CC3CC(CN(C3)C1)C2)N1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C21H28N2O4/c1-11(23-19(25)17-15-2-3-16(27-15)18(17)20(23)26)14(24)7-21-5-12-4-13(6-21)9-22(8-12)10-21/h11-13,15-18H,2-10H2,1H3
InChIKeyQXDHDIJIIDTNSB-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.23
Rot. Bonds4

About 2-[4-(1-azatricyclo[3.3.1.13,7]decan-3-yl)-3-oxobutan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

2-[4-(1-azatricyclo[3.3.1.13,7]decan-3-yl)-3-oxobutan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 160543721) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[4-(1-azatricyclo[3.3.1.13,7]decan-3-yl)-3-oxobutan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(1-azatricyclo[3.3.1.13,7]decan-3-yl)-3-oxobutan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID160543721
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-[4-(1-azatricyclo[3.3.1.13,7]decan-3-yl)-3-oxobutan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(C(=O)CC12CC3CC(CN(C3)C1)C2)N1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C21H28N2O4/c1-11(23-19(25)17-15-2-3-16(27-15)18(17)20(23)26)14(24)7-21-5-12-4-13(6-21)9-22(8-12)10-21/h11-13,15-18H,2-10H2,1H3
InChIKeyQXDHDIJIIDTNSB-UHFFFAOYSA-N
XLogP1.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(1-azatricyclo[3.3.1.13,7]decan-3-yl)-3-oxobutan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-azatricyclo[3.3.1.13,7]decan-3-yl)-3-oxobutan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-[4-(1-azatricyclo[3.3.1.13,7]decan-3-yl)-3-oxobutan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 160543721) is 2-[4-(1-azatricyclo[3.3.1.13,7]decan-3-yl)-3-oxobutan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(1-azatricyclo[3.3.1.13,7]decan-3-yl)-3-oxobutan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-[4-(1-azatricyclo[3.3.1.13,7]decan-3-yl)-3-oxobutan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CC(C(=O)CC12CC3CC(CN(C3)C1)C2)N1C(=O)C2C3CCC(O3)C2C1=O.
What is the InChIKey of 2-[4-(1-azatricyclo[3.3.1.13,7]decan-3-yl)-3-oxobutan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is QXDHDIJIIDTNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-11(23-19(25)17-15-2-3-16(27-15)18(17)20(23)26)14(24)7-21-5-12-4-13(6-21)9-22(8-12)10-21/h11-13,15-18H,2-10H2,1H3.
What are the key properties of 2-[4-(1-azatricyclo[3.3.1.13,7]decan-3-yl)-3-oxobutan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
2-[4-(1-azatricyclo[3.3.1.13,7]decan-3-yl)-3-oxobutan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 372.47 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-azatricyclo[3.3.1.13,7]decan-3-yl)-3-oxobutan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 160543721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).