dimethyl (1S,2R,6S,7R)-5-phenyl-3,4,5-triazatricyclo[5.3.2.02,6]dodeca-3,11-diene-11,12-dicarboxylate

C19H21N3O4 — CID 54611071

IUPACdimethyl (1S,2R,6S,7R)-5-phenyl-3,4,5-triazatricyclo[5.3.2.02,6]dodeca-3,11-diene-11,12-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2CCC[C@H]1[C@H]1[C@@H]2N=NN1c1ccccc1
InChIInChI=1S/C19H21N3O4/c1-25-18(23)14-12-9-6-10-13(15(14)19(24)26-2)17-16(12)20-21-22(17)11-7-4-3-5-8-11/h3-5,7-8,12-13,16-17H,6,9-10H2,1-2H3/t12-,13+,16+,17-/m0/s1
InChIKeyVJUBMAIKLRQXPC-IXKJSCDLSA-N
MW355.39 g/mol
LogP2.68
Rot. Bonds3

About dimethyl (1S,2R,6S,7R)-5-phenyl-3,4,5-triazatricyclo[5.3.2.02,6]dodeca-3,11-diene-11,12-dicarboxylate

dimethyl (1S,2R,6S,7R)-5-phenyl-3,4,5-triazatricyclo[5.3.2.02,6]dodeca-3,11-diene-11,12-dicarboxylate (PubChem CID 54611071) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is dimethyl (1S,2R,6S,7R)-5-phenyl-3,4,5-triazatricyclo[5.3.2.02,6]dodeca-3,11-diene-11,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,6S,7R)-5-phenyl-3,4,5-triazatricyclo[5.3.2.02,6]dodeca-3,11-diene-11,12-dicarboxylate
PubChem CID54611071
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namedimethyl (1S,2R,6S,7R)-5-phenyl-3,4,5-triazatricyclo[5.3.2.02,6]dodeca-3,11-diene-11,12-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2CCC[C@H]1[C@H]1[C@@H]2N=NN1c1ccccc1
InChIInChI=1S/C19H21N3O4/c1-25-18(23)14-12-9-6-10-13(15(14)19(24)26-2)17-16(12)20-21-22(17)11-7-4-3-5-8-11/h3-5,7-8,12-13,16-17H,6,9-10H2,1-2H3/t12-,13+,16+,17-/m0/s1
InChIKeyVJUBMAIKLRQXPC-IXKJSCDLSA-N
XLogP2.68
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,6S,7R)-5-phenyl-3,4,5-triazatricyclo[5.3.2.02,6]dodeca-3,11-diene-11,12-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,6S,7R)-5-phenyl-3,4,5-triazatricyclo[5.3.2.02,6]dodeca-3,11-diene-11,12-dicarboxylate (CID 54611071) is dimethyl (1S,2R,6S,7R)-5-phenyl-3,4,5-triazatricyclo[5.3.2.02,6]dodeca-3,11-diene-11,12-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,6S,7R)-5-phenyl-3,4,5-triazatricyclo[5.3.2.02,6]dodeca-3,11-diene-11,12-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,6S,7R)-5-phenyl-3,4,5-triazatricyclo[5.3.2.02,6]dodeca-3,11-diene-11,12-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2CCC[C@H]1[C@H]1[C@@H]2N=NN1c1ccccc1.
What is the InChIKey of dimethyl (1S,2R,6S,7R)-5-phenyl-3,4,5-triazatricyclo[5.3.2.02,6]dodeca-3,11-diene-11,12-dicarboxylate?
The InChIKey is VJUBMAIKLRQXPC-IXKJSCDLSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-25-18(23)14-12-9-6-10-13(15(14)19(24)26-2)17-16(12)20-21-22(17)11-7-4-3-5-8-11/h3-5,7-8,12-13,16-17H,6,9-10H2,1-2H3/t12-,13+,16+,17-/m0/s1.
What are the key properties of dimethyl (1S,2R,6S,7R)-5-phenyl-3,4,5-triazatricyclo[5.3.2.02,6]dodeca-3,11-diene-11,12-dicarboxylate?
dimethyl (1S,2R,6S,7R)-5-phenyl-3,4,5-triazatricyclo[5.3.2.02,6]dodeca-3,11-diene-11,12-dicarboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,6S,7R)-5-phenyl-3,4,5-triazatricyclo[5.3.2.02,6]dodeca-3,11-diene-11,12-dicarboxylate is sourced from PubChem (CID 54611071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).