4,10-ditert-butyl-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H35NO2 — CID 166040088

IUPAC4,10-ditert-butyl-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C(C)C2(C)C3C(=O)N(C(C)(C)C)C(=O)C3C1(C)C2(C)C(C)(C)C
InChIInChI=1S/C22H35NO2/c1-12-13(2)21(10)15-14(16(24)23(17(15)25)19(6,7)8)20(12,9)22(21,11)18(3,4)5/h14-15H,1-11H3
InChIKeyTVFZPOFVVZPZSZ-UHFFFAOYSA-N
MW345.53 g/mol
LogP4.81
Rot. Bonds

About 4,10-ditert-butyl-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4,10-ditert-butyl-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 166040088) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 4,10-ditert-butyl-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4,10-ditert-butyl-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID166040088
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name4,10-ditert-butyl-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C(C)C2(C)C3C(=O)N(C(C)(C)C)C(=O)C3C1(C)C2(C)C(C)(C)C
InChIInChI=1S/C22H35NO2/c1-12-13(2)21(10)15-14(16(24)23(17(15)25)19(6,7)8)20(12,9)22(21,11)18(3,4)5/h14-15H,1-11H3
InChIKeyTVFZPOFVVZPZSZ-UHFFFAOYSA-N
XLogP4.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,10-ditert-butyl-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4,10-ditert-butyl-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 166040088) is 4,10-ditert-butyl-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4,10-ditert-butyl-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4,10-ditert-butyl-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1=C(C)C2(C)C3C(=O)N(C(C)(C)C)C(=O)C3C1(C)C2(C)C(C)(C)C.
What is the InChIKey of 4,10-ditert-butyl-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is TVFZPOFVVZPZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-12-13(2)21(10)15-14(16(24)23(17(15)25)19(6,7)8)20(12,9)22(21,11)18(3,4)5/h14-15H,1-11H3.
What are the key properties of 4,10-ditert-butyl-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4,10-ditert-butyl-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 345.53 g/mol, XLogP of 4.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-ditert-butyl-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 166040088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).