4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H23NO3 — CID 65121315

IUPAC4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1CCC(O)(CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIInChI=1S/C17H23NO3/c1-10-4-6-17(21,7-5-10)9-18-15(19)13-11-2-3-12(8-11)14(13)16(18)20/h2-3,10-14,21H,4-9H2,1H3
InChIKeyXQMPEZLFJRPNSJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.73
Rot. Bonds2

About 4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 65121315) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID65121315
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1CCC(O)(CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIInChI=1S/C17H23NO3/c1-10-4-6-17(21,7-5-10)9-18-15(19)13-11-2-3-12(8-11)14(13)16(18)20/h2-3,10-14,21H,4-9H2,1H3
InChIKeyXQMPEZLFJRPNSJ-UHFFFAOYSA-N
XLogP1.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 65121315) is 4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1CCC(O)(CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1.
What is the InChIKey of 4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XQMPEZLFJRPNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-10-4-6-17(21,7-5-10)9-18-15(19)13-11-2-3-12(8-11)14(13)16(18)20/h2-3,10-14,21H,4-9H2,1H3.
What are the key properties of 4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 289.38 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 65121315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).