phenyl (1S,12S)-4,12-dimethyl-3,5,10-trioxo-2,4,6,13-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-13-carboxylate

C18H18N4O5 — CID 11372130

IUPACphenyl (1S,12S)-4,12-dimethyl-3,5,10-trioxo-2,4,6,13-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-13-carboxylate
SMILESC[C@H]1CC(=O)C2=CCn3c(=O)n(C)c(=O)n3[C@@H]2N1C(=O)Oc1ccccc1
InChIInChI=1S/C18H18N4O5/c1-11-10-14(23)13-8-9-20-16(24)19(2)17(25)22(20)15(13)21(11)18(26)27-12-6-4-3-5-7-12/h3-8,11,15H,9-10H2,1-2H3/t11-,15-/m0/s1
InChIKeyYEGZJVMYLCLFGQ-NHYWBVRUSA-N
MW370.37 g/mol
LogP0.65
Rot. Bonds1

About phenyl (1S,12S)-4,12-dimethyl-3,5,10-trioxo-2,4,6,13-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-13-carboxylate

phenyl (1S,12S)-4,12-dimethyl-3,5,10-trioxo-2,4,6,13-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-13-carboxylate (PubChem CID 11372130) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is phenyl (1S,12S)-4,12-dimethyl-3,5,10-trioxo-2,4,6,13-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-13-carboxylate.

Molecular Properties

Compound Namephenyl (1S,12S)-4,12-dimethyl-3,5,10-trioxo-2,4,6,13-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-13-carboxylate
PubChem CID11372130
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Namephenyl (1S,12S)-4,12-dimethyl-3,5,10-trioxo-2,4,6,13-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-13-carboxylate
SMILESC[C@H]1CC(=O)C2=CCn3c(=O)n(C)c(=O)n3[C@@H]2N1C(=O)Oc1ccccc1
InChIInChI=1S/C18H18N4O5/c1-11-10-14(23)13-8-9-20-16(24)19(2)17(25)22(20)15(13)21(11)18(26)27-12-6-4-3-5-7-12/h3-8,11,15H,9-10H2,1-2H3/t11-,15-/m0/s1
InChIKeyYEGZJVMYLCLFGQ-NHYWBVRUSA-N
XLogP0.65
TPSA95.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze phenyl (1S,12S)-4,12-dimethyl-3,5,10-trioxo-2,4,6,13-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl (1S,12S)-4,12-dimethyl-3,5,10-trioxo-2,4,6,13-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-13-carboxylate?
The IUPAC name of phenyl (1S,12S)-4,12-dimethyl-3,5,10-trioxo-2,4,6,13-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-13-carboxylate (CID 11372130) is phenyl (1S,12S)-4,12-dimethyl-3,5,10-trioxo-2,4,6,13-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-13-carboxylate.
What is the SMILES notation for phenyl (1S,12S)-4,12-dimethyl-3,5,10-trioxo-2,4,6,13-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-13-carboxylate?
The canonical SMILES for phenyl (1S,12S)-4,12-dimethyl-3,5,10-trioxo-2,4,6,13-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-13-carboxylate is C[C@H]1CC(=O)C2=CCn3c(=O)n(C)c(=O)n3[C@@H]2N1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (1S,12S)-4,12-dimethyl-3,5,10-trioxo-2,4,6,13-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-13-carboxylate?
The InChIKey is YEGZJVMYLCLFGQ-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-11-10-14(23)13-8-9-20-16(24)19(2)17(25)22(20)15(13)21(11)18(26)27-12-6-4-3-5-7-12/h3-8,11,15H,9-10H2,1-2H3/t11-,15-/m0/s1.
What are the key properties of phenyl (1S,12S)-4,12-dimethyl-3,5,10-trioxo-2,4,6,13-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-13-carboxylate?
phenyl (1S,12S)-4,12-dimethyl-3,5,10-trioxo-2,4,6,13-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-13-carboxylate has a molecular weight of 370.37 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (1S,12S)-4,12-dimethyl-3,5,10-trioxo-2,4,6,13-tetrazatricyclo[7.4.0.02,6]tridec-8-ene-13-carboxylate is sourced from PubChem (CID 11372130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).