1,9-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

C19H27N3O2 — CID 13094839

IUPAC1,9-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)C1(C(C)(C)C)C=CC2C2C(C(C)(C)C)=CC21
InChIInChI=1S/C19H27N3O2/c1-17(2,3)11-10-12-14(11)13-8-9-19(12,18(4,5)6)22-16(24)20(7)15(23)21(13)22/h8-10,12-14H,1-7H3
InChIKeyGSKMVULKLRNMLQ-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.43
Rot. Bonds

About 1,9-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

1,9-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (PubChem CID 13094839) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1,9-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 Name1,9-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID13094839
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1,9-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)C1(C(C)(C)C)C=CC2C2C(C(C)(C)C)=CC21
InChIInChI=1S/C19H27N3O2/c1-17(2,3)11-10-12-14(11)13-8-9-19(12,18(4,5)6)22-16(24)20(7)15(23)21(13)22/h8-10,12-14H,1-7H3
InChIKeyGSKMVULKLRNMLQ-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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 1,9-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 1,9-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (CID 13094839) is 1,9-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 1,9-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 1,9-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)C1(C(C)(C)C)C=CC2C2C(C(C)(C)C)=CC21.
What is the InChIKey of 1,9-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 GSKMVULKLRNMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-17(2,3)11-10-12-14(11)13-8-9-19(12,18(4,5)6)22-16(24)20(7)15(23)21(13)22/h8-10,12-14H,1-7H3.
What are the key properties of 1,9-ditert-butyl-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
1,9-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 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-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 13094839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).