(12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;(12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;ethyl (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate;ethyl (12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate

C56H60N12O12 — CID 159626423

About (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;(12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;ethyl (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate;ethyl (12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate

(12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;(12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;ethyl (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate;ethyl (12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate (PubChem CID 159626423) has the molecular formula C56H60N12O12 and a molecular weight of 1093.17 g/mol. Its IUPAC name is (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;(12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;ethyl (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate;ethyl (12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate.

Molecular Properties

• Compound Name: (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;(12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;ethyl (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate;ethyl (12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate
• PubChem CID: 159626423
• Molecular Formula: C56H60N12O12
• Molecular Weight: 1093.17 g/mol
• Exact Mass: 1092.45
• IUPAC Name: (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;(12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;ethyl (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate;ethyl (12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate
• SMILES: CCOC(=O)c1ccc2cc3n(c2n1)[C@H](C)[C@@H](C)NC3=O.CCOC(=O)c1ccc2cc3n(c2n1)[C@H](C)[C@H](C)NC3=O.C[C@@H]1NC(=O)c2cc3ccc(C(=O)O)nc3n2[C@@H]1C.C[C@@H]1[C@@H](C)NC(=O)c2cc3ccc(C(=O)O)nc3n21
• InChI: InChI=1S/2C15H17N3O3.2C13H13N3O3/c2*1-4-21-15(20)11-6-5-10-7-12-14(19)16-8(2)9(3)18(12)13(10)17-11;2*1-6-7(2)16-10(12(17)14-6)5-8-3-4-9(13(18)19)15-11(8)16/h2*5-9H,4H2,1-3H3,(H,16,19);2*3-7H,1-2H3,(H,14,17)(H,18,19)/t8-,9+;8-,9-;6-,7+;6-,7-/m0101/s1
• InChIKey: MONZRPKXXOGRDT-YJFJGSGNSA-N
• XLogP: 6.67
• TPSA: 314.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1093.17
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;(12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;ethyl (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate;ethyl (12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate?

The IUPAC name of (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;(12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;ethyl (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate;ethyl (12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate (CID 159626423) is (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;(12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;ethyl (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate;ethyl (12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate.

What is the SMILES notation for (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;(12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;ethyl (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate;ethyl (12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate?

The canonical SMILES for (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;(12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;ethyl (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate;ethyl (12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate is CCOC(=O)c1ccc2cc3n(c2n1)[C@H](C)[C@@H](C)NC3=O.CCOC(=O)c1ccc2cc3n(c2n1)[C@H](C)[C@H](C)NC3=O.C[C@@H]1NC(=O)c2cc3ccc(C(=O)O)nc3n2[C@@H]1C.C[C@@H]1[C@@H](C)NC(=O)c2cc3ccc(C(=O)O)nc3n21.

What is the InChIKey of (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;(12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;ethyl (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate;ethyl (12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate?

The InChIKey is MONZRPKXXOGRDT-YJFJGSGNSA-N. The full InChI is InChI=1S/2C15H17N3O3.2C13H13N3O3/c2*1-4-21-15(20)11-6-5-10-7-12-14(19)16-8(2)9(3)18(12)13(10)17-11;2*1-6-7(2)16-10(12(17)14-6)5-8-3-4-9(13(18)19)15-11(8)16/h2*5-9H,4H2,1-3H3,(H,16,19);2*3-7H,1-2H3,(H,14,17)(H,18,19)/t8-,9+;8-,9-;6-,7+;6-,7-/m0101/s1.

What are the key properties of (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;(12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;ethyl (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate;ethyl (12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate?

(12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;(12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;ethyl (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate;ethyl (12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate has a molecular weight of 1093.17 g/mol, XLogP of 6.67, 6 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;(12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;ethyl (12S,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate;ethyl (12R,13R)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate is sourced from PubChem (CID 159626423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).