1,2,3-trimethylspiro[1,3-diazinane-5,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1',4,6-trione

C16H22N2O3 — CID 118371306

IUPAC1,2,3-trimethylspiro[1,3-diazinane-5,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1',4,6-trione
SMILESCC1N(C)C(=O)C2(CCC=C3C(=O)CCCC32)C(=O)N1C
InChIInChI=1S/C16H22N2O3/c1-10-17(2)14(20)16(15(21)18(10)3)9-5-6-11-12(16)7-4-8-13(11)19/h6,10,12H,4-5,7-9H2,1-3H3
InChIKeyHNLJZUPQACNSSG-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.34
Rot. Bonds

About 1,2,3-trimethylspiro[1,3-diazinane-5,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1',4,6-trione

1,2,3-trimethylspiro[1,3-diazinane-5,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1',4,6-trione (PubChem CID 118371306) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1,2,3-trimethylspiro[1,3-diazinane-5,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1',4,6-trione.

Molecular Properties

Compound Name1,2,3-trimethylspiro[1,3-diazinane-5,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1',4,6-trione
PubChem CID118371306
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1,2,3-trimethylspiro[1,3-diazinane-5,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1',4,6-trione
SMILESCC1N(C)C(=O)C2(CCC=C3C(=O)CCCC32)C(=O)N1C
InChIInChI=1S/C16H22N2O3/c1-10-17(2)14(20)16(15(21)18(10)3)9-5-6-11-12(16)7-4-8-13(11)19/h6,10,12H,4-5,7-9H2,1-3H3
InChIKeyHNLJZUPQACNSSG-UHFFFAOYSA-N
XLogP1.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.34
H-Bond Donors ≤ 50
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 1,2,3-trimethylspiro[1,3-diazinane-5,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1',4,6-trione?
The IUPAC name of 1,2,3-trimethylspiro[1,3-diazinane-5,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1',4,6-trione (CID 118371306) is 1,2,3-trimethylspiro[1,3-diazinane-5,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1',4,6-trione.
What is the SMILES notation for 1,2,3-trimethylspiro[1,3-diazinane-5,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1',4,6-trione?
The canonical SMILES for 1,2,3-trimethylspiro[1,3-diazinane-5,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1',4,6-trione is CC1N(C)C(=O)C2(CCC=C3C(=O)CCCC32)C(=O)N1C.
What is the InChIKey of 1,2,3-trimethylspiro[1,3-diazinane-5,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1',4,6-trione?
The InChIKey is HNLJZUPQACNSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10-17(2)14(20)16(15(21)18(10)3)9-5-6-11-12(16)7-4-8-13(11)19/h6,10,12H,4-5,7-9H2,1-3H3.
What are the key properties of 1,2,3-trimethylspiro[1,3-diazinane-5,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1',4,6-trione?
1,2,3-trimethylspiro[1,3-diazinane-5,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1',4,6-trione has a molecular weight of 290.36 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethylspiro[1,3-diazinane-5,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1',4,6-trione is sourced from PubChem (CID 118371306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).