dimethyl (2S,3S,7S)-2-methyl-4,8-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate

C20H19N3O6 — CID 102407246

IUPACdimethyl (2S,3S,7S)-2-methyl-4,8-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate
SMILESCOC(=O)c1nn2c(c1C(=O)OC)C(=O)[C@@H]1CN(c3ccccc3)C(=O)[C@@H]1[C@@H]2C
InChIInChI=1S/C20H19N3O6/c1-10-13-12(9-22(18(13)25)11-7-5-4-6-8-11)17(24)16-14(19(26)28-2)15(20(27)29-3)21-23(10)16/h4-8,10,12-13H,9H2,1-3H3/t10-,12+,13+/m0/s1
InChIKeyVVRLGMSGDGARMR-CYZMBNFOSA-N
MW397.39 g/mol
LogP1.49
Rot. Bonds3

About dimethyl (2S,3S,7S)-2-methyl-4,8-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate

dimethyl (2S,3S,7S)-2-methyl-4,8-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate (PubChem CID 102407246) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is dimethyl (2S,3S,7S)-2-methyl-4,8-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S,7S)-2-methyl-4,8-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate
PubChem CID102407246
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Namedimethyl (2S,3S,7S)-2-methyl-4,8-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate
SMILESCOC(=O)c1nn2c(c1C(=O)OC)C(=O)[C@@H]1CN(c3ccccc3)C(=O)[C@@H]1[C@@H]2C
InChIInChI=1S/C20H19N3O6/c1-10-13-12(9-22(18(13)25)11-7-5-4-6-8-11)17(24)16-14(19(26)28-2)15(20(27)29-3)21-23(10)16/h4-8,10,12-13H,9H2,1-3H3/t10-,12+,13+/m0/s1
InChIKeyVVRLGMSGDGARMR-CYZMBNFOSA-N
XLogP1.49
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl (2S,3S,7S)-2-methyl-4,8-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S,7S)-2-methyl-4,8-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate?
The IUPAC name of dimethyl (2S,3S,7S)-2-methyl-4,8-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate (CID 102407246) is dimethyl (2S,3S,7S)-2-methyl-4,8-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S,7S)-2-methyl-4,8-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S,7S)-2-methyl-4,8-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate is COC(=O)c1nn2c(c1C(=O)OC)C(=O)[C@@H]1CN(c3ccccc3)C(=O)[C@@H]1[C@@H]2C.
What is the InChIKey of dimethyl (2S,3S,7S)-2-methyl-4,8-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate?
The InChIKey is VVRLGMSGDGARMR-CYZMBNFOSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-10-13-12(9-22(18(13)25)11-7-5-4-6-8-11)17(24)16-14(19(26)28-2)15(20(27)29-3)21-23(10)16/h4-8,10,12-13H,9H2,1-3H3/t10-,12+,13+/m0/s1.
What are the key properties of dimethyl (2S,3S,7S)-2-methyl-4,8-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate?
dimethyl (2S,3S,7S)-2-methyl-4,8-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate has a molecular weight of 397.39 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S,7S)-2-methyl-4,8-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate is sourced from PubChem (CID 102407246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).