8-[2-(3-methylphenyl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione

C16H18N2O3 — CID 115947825

IUPAC8-[2-(3-methylphenyl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione
SMILESCc1cccc(CCN2C(=O)NC(=O)C3(CCC3)C2=O)c1
InChIInChI=1S/C16H18N2O3/c1-11-4-2-5-12(10-11)6-9-18-14(20)16(7-3-8-16)13(19)17-15(18)21/h2,4-5,10H,3,6-9H2,1H3,(H,17,19,21)
InChIKeyXRKPXINGCKCLAL-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.79
Rot. Bonds3

About 8-[2-(3-methylphenyl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione

8-[2-(3-methylphenyl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione (PubChem CID 115947825) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 8-[2-(3-methylphenyl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione.

Molecular Properties

Compound Name8-[2-(3-methylphenyl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione
PubChem CID115947825
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name8-[2-(3-methylphenyl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione
SMILESCc1cccc(CCN2C(=O)NC(=O)C3(CCC3)C2=O)c1
InChIInChI=1S/C16H18N2O3/c1-11-4-2-5-12(10-11)6-9-18-14(20)16(7-3-8-16)13(19)17-15(18)21/h2,4-5,10H,3,6-9H2,1H3,(H,17,19,21)
InChIKeyXRKPXINGCKCLAL-UHFFFAOYSA-N
XLogP1.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-methylphenyl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The IUPAC name of 8-[2-(3-methylphenyl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione (CID 115947825) is 8-[2-(3-methylphenyl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione.
What is the SMILES notation for 8-[2-(3-methylphenyl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The canonical SMILES for 8-[2-(3-methylphenyl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione is Cc1cccc(CCN2C(=O)NC(=O)C3(CCC3)C2=O)c1.
What is the InChIKey of 8-[2-(3-methylphenyl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The InChIKey is XRKPXINGCKCLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-4-2-5-12(10-11)6-9-18-14(20)16(7-3-8-16)13(19)17-15(18)21/h2,4-5,10H,3,6-9H2,1H3,(H,17,19,21).
What are the key properties of 8-[2-(3-methylphenyl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
8-[2-(3-methylphenyl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione has a molecular weight of 286.33 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-methylphenyl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione is sourced from PubChem (CID 115947825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).