(1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione

C15H17N3O2 — CID 10659723

IUPAC(1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
SMILESC=C[C@@]12CC[C@]1(C=C)[C@H]1C=C[C@@H]2n2c(=O)n(C)c(=O)n21
InChIInChI=1S/C15H17N3O2/c1-4-14-8-9-15(14,5-2)11-7-6-10(14)17-12(19)16(3)13(20)18(11)17/h4-7,10-11H,1-2,8-9H2,3H3/t10-,11+,14-,15+
InChIKeyPSYSAHCFZFKDKX-HGSJOUDDSA-N
MW271.32 g/mol
LogP1.15
Rot. Bonds2

About (1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione

(1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione (PubChem CID 10659723) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione.

Molecular Properties

Compound Name(1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
PubChem CID10659723
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name(1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
SMILESC=C[C@@]12CC[C@]1(C=C)[C@H]1C=C[C@@H]2n2c(=O)n(C)c(=O)n21
InChIInChI=1S/C15H17N3O2/c1-4-14-8-9-15(14,5-2)11-7-6-10(14)17-12(19)16(3)13(20)18(11)17/h4-7,10-11H,1-2,8-9H2,3H3/t10-,11+,14-,15+
InChIKeyPSYSAHCFZFKDKX-HGSJOUDDSA-N
XLogP1.15
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione with MolForge

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Related Compounds

8-Tert-butyl-4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854093
10-Tert-butyl-4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 177854094
9,10-Dibromo-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 296969
9,10-Dibromo-4-ethyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 11837614
(1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5,14-triene-10,12-dione
CID 10492192
(1S,2S,3S,6R,7R,8R)-11-methyl-4,5,9,11,13-pentazahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione
CID 10566054
4,8-Dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione
CID 12739227
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
8-Cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione
CID 12819993
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
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
(1R,2S,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,14-diene-10,12-dione
CID 23238488

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The IUPAC name of (1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione (CID 10659723) is (1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione.
What is the SMILES notation for (1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The canonical SMILES for (1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione is C=C[C@@]12CC[C@]1(C=C)[C@H]1C=C[C@@H]2n2c(=O)n(C)c(=O)n21.
What is the InChIKey of (1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The InChIKey is PSYSAHCFZFKDKX-HGSJOUDDSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-4-14-8-9-15(14,5-2)11-7-6-10(14)17-12(19)16(3)13(20)18(11)17/h4-7,10-11H,1-2,8-9H2,3H3/t10-,11+,14-,15+.
What are the key properties of (1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
(1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione has a molecular weight of 271.32 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione is sourced from PubChem (CID 10659723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).