4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione

C15H21N3O2 — CID 12819991

IUPAC4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione
SMILESCC(C)C12CCCC1C1C=CC2n2c(=O)n(C)c(=O)n21
InChIInChI=1S/C15H21N3O2/c1-9(2)15-8-4-5-10(15)11-6-7-12(15)18-14(20)16(3)13(19)17(11)18/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyWVIPTVFZOMYAPM-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.46
Rot. Bonds1

About 4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione

4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione (PubChem CID 12819991) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione.

Molecular Properties

Compound Name4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione
PubChem CID12819991
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione
SMILESCC(C)C12CCCC1C1C=CC2n2c(=O)n(C)c(=O)n21
InChIInChI=1S/C15H21N3O2/c1-9(2)15-8-4-5-10(15)11-6-7-12(15)18-14(20)16(3)13(19)17(11)18/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyWVIPTVFZOMYAPM-UHFFFAOYSA-N
XLogP1.46
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.46
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 4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione?
The IUPAC name of 4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione (CID 12819991) is 4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione.
What is the SMILES notation for 4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione?
The canonical SMILES for 4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione is CC(C)C12CCCC1C1C=CC2n2c(=O)n(C)c(=O)n21.
What is the InChIKey of 4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione?
The InChIKey is WVIPTVFZOMYAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-9(2)15-8-4-5-10(15)11-6-7-12(15)18-14(20)16(3)13(19)17(11)18/h6-7,9-12H,4-5,8H2,1-3H3.
What are the key properties of 4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione?
4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione has a molecular weight of 275.35 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione is sourced from PubChem (CID 12819991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).