11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

C17H23NO3 — CID 87332232

IUPAC11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESC=CCN1C(=O)C2C(C1=O)C1C(CCCCC)C2C2OC21
InChIInChI=1S/C17H23NO3/c1-3-5-6-7-9-10-12-13(11(9)15-14(10)21-15)17(20)18(8-4-2)16(12)19/h4,9-15H,2-3,5-8H2,1H3
InChIKeyHIUOTFWTIBSVSI-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.00
Rot. Bonds6

About 11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (PubChem CID 87332232) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.

Molecular Properties

Compound Name11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
PubChem CID87332232
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESC=CCN1C(=O)C2C(C1=O)C1C(CCCCC)C2C2OC21
InChIInChI=1S/C17H23NO3/c1-3-5-6-7-9-10-12-13(11(9)15-14(10)21-15)17(20)18(8-4-2)16(12)19/h4,9-15H,2-3,5-8H2,1H3
InChIKeyHIUOTFWTIBSVSI-UHFFFAOYSA-N
XLogP2.00
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The IUPAC name of 11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (CID 87332232) is 11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.
What is the SMILES notation for 11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The canonical SMILES for 11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is C=CCN1C(=O)C2C(C1=O)C1C(CCCCC)C2C2OC21.
What is the InChIKey of 11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The InChIKey is HIUOTFWTIBSVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-5-6-7-9-10-12-13(11(9)15-14(10)21-15)17(20)18(8-4-2)16(12)19/h4,9-15H,2-3,5-8H2,1H3.
What are the key properties of 11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione has a molecular weight of 289.37 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is sourced from PubChem (CID 87332232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).