2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C18H28N2O3 — CID 78771091

IUPAC2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)N1CCCCCCC1
InChIInChI=1S/C18H28N2O3/c21-16(19-11-6-2-1-3-7-12-19)10-13-20-17(22)14-8-4-5-9-15(14)18(20)23/h14-15H,1-13H2
InChIKeyFECSBOUPTWKJDI-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.34
Rot. Bonds3

About 2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 78771091) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID78771091
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)N1CCCCCCC1
InChIInChI=1S/C18H28N2O3/c21-16(19-11-6-2-1-3-7-12-19)10-13-20-17(22)14-8-4-5-9-15(14)18(20)23/h14-15H,1-13H2
InChIKeyFECSBOUPTWKJDI-UHFFFAOYSA-N
XLogP2.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 78771091) is 2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C(CCN1C(=O)C2CCCCC2C1=O)N1CCCCCCC1.
What is the InChIKey of 2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is FECSBOUPTWKJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c21-16(19-11-6-2-1-3-7-12-19)10-13-20-17(22)14-8-4-5-9-15(14)18(20)23/h14-15H,1-13H2.
What are the key properties of 2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 320.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 78771091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).