9,13-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

C19H27N3O2 — CID 13094838

IUPAC9,13-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1C(C(C)(C)C)=CC2C2C=C(C(C)(C)C)C21
InChIInChI=1S/C19H27N3O2/c1-18(2,3)11-8-10-13-9-12(19(4,5)6)15(14(10)11)22-17(24)20(7)16(23)21(13)22/h8-10,13-15H,1-7H3
InChIKeyFHSHJADOYHDXJQ-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.65
Rot. Bonds

About 9,13-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

9,13-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (PubChem CID 13094838) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 9,13-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.

Molecular Properties

Compound Name9,13-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID13094838
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name9,13-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1C(C(C)(C)C)=CC2C2C=C(C(C)(C)C)C21
InChIInChI=1S/C19H27N3O2/c1-18(2,3)11-8-10-13-9-12(19(4,5)6)15(14(10)11)22-17(24)20(7)16(23)21(13)22/h8-10,13-15H,1-7H3
InChIKeyFHSHJADOYHDXJQ-UHFFFAOYSA-N
XLogP2.65
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,13-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The IUPAC name of 9,13-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (CID 13094838) is 9,13-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.
What is the SMILES notation for 9,13-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The canonical SMILES for 9,13-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is Cn1c(=O)n2n(c1=O)C1C(C(C)(C)C)=CC2C2C=C(C(C)(C)C)C21.
What is the InChIKey of 9,13-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The InChIKey is FHSHJADOYHDXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-18(2,3)11-8-10-13-9-12(19(4,5)6)15(14(10)11)22-17(24)20(7)16(23)21(13)22/h8-10,13-15H,1-7H3.
What are the key properties of 9,13-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
9,13-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione has a molecular weight of 329.44 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is sourced from PubChem (CID 13094838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).