1,4,6-trimethyl-9-(4-methylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

C18H18N2O4 — CID 67890998

IUPAC1,4,6-trimethyl-9-(4-methylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESCc1ccc(N2C(=O)C3C4(C)C(=O)N(C)C(=O)C4C3(C)C2=O)cc1
InChIInChI=1S/C18H18N2O4/c1-9-5-7-10(8-6-9)20-14(22)12-17(2)11(18(12,3)16(20)24)13(21)19(4)15(17)23/h5-8,11-12H,1-4H3
InChIKeyKSNPYMNYFDSYPN-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.13
Rot. Bonds1

About 1,4,6-trimethyl-9-(4-methylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

1,4,6-trimethyl-9-(4-methylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (PubChem CID 67890998) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 1,4,6-trimethyl-9-(4-methylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.

Molecular Properties

Compound Name1,4,6-trimethyl-9-(4-methylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
PubChem CID67890998
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name1,4,6-trimethyl-9-(4-methylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESCc1ccc(N2C(=O)C3C4(C)C(=O)N(C)C(=O)C4C3(C)C2=O)cc1
InChIInChI=1S/C18H18N2O4/c1-9-5-7-10(8-6-9)20-14(22)12-17(2)11(18(12,3)16(20)24)13(21)19(4)15(17)23/h5-8,11-12H,1-4H3
InChIKeyKSNPYMNYFDSYPN-UHFFFAOYSA-N
XLogP1.13
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,6-trimethyl-9-(4-methylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The IUPAC name of 1,4,6-trimethyl-9-(4-methylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (CID 67890998) is 1,4,6-trimethyl-9-(4-methylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.
What is the SMILES notation for 1,4,6-trimethyl-9-(4-methylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The canonical SMILES for 1,4,6-trimethyl-9-(4-methylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is Cc1ccc(N2C(=O)C3C4(C)C(=O)N(C)C(=O)C4C3(C)C2=O)cc1.
What is the InChIKey of 1,4,6-trimethyl-9-(4-methylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The InChIKey is KSNPYMNYFDSYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-9-5-7-10(8-6-9)20-14(22)12-17(2)11(18(12,3)16(20)24)13(21)19(4)15(17)23/h5-8,11-12H,1-4H3.
What are the key properties of 1,4,6-trimethyl-9-(4-methylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
1,4,6-trimethyl-9-(4-methylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone has a molecular weight of 326.35 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6-trimethyl-9-(4-methylphenyl)-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is sourced from PubChem (CID 67890998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).