dimethyl (2S,3S,7S)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate;dimethyl (2R,3R,7R)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate

C52H46N6O12 — CID 139192210

About dimethyl (2S,3S,7S)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate;dimethyl (2R,3R,7R)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate

dimethyl (2S,3S,7S)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate;dimethyl (2R,3R,7R)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate (PubChem CID 139192210) has the molecular formula C52H46N6O12 and a molecular weight of 946.97 g/mol. Its IUPAC name is dimethyl (2S,3S,7S)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate;dimethyl (2R,3R,7R)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (2S,3S,7S)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate;dimethyl (2R,3R,7R)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate
• PubChem CID: 139192210
• Molecular Formula: C52H46N6O12
• Molecular Weight: 946.97 g/mol
• Exact Mass: 946.32
• IUPAC Name: dimethyl (2S,3S,7S)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate;dimethyl (2R,3R,7R)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate
• SMILES: COC(=O)c1nn2c(c1C(=O)OC)C[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]2Cc1ccccc1.COC(=O)c1nn2c(c1C(=O)OC)C[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@H]2Cc1ccccc1
• InChI: InChI=1S/2C26H23N3O6/c2*1-34-25(32)21-19-14-17-20(24(31)28(23(17)30)16-11-7-4-8-12-16)18(13-15-9-5-3-6-10-15)29(19)27-22(21)26(33)35-2/h2*3-12,17-18,20H,13-14H2,1-2H3/t2*17-,18-,20-/m10/s1
• InChIKey: JWAHXKNOKDTDOE-JMSVTXOYSA-N
• XLogP: 5.20
• TPSA: 215.60 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.97
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S,7S)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate;dimethyl (2R,3R,7R)-2-benzyl-4,6-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-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate;dimethyl (2R,3R,7R)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate (CID 139192210) is dimethyl (2S,3S,7S)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate;dimethyl (2R,3R,7R)-2-benzyl-4,6-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-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate;dimethyl (2R,3R,7R)-2-benzyl-4,6-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-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate;dimethyl (2R,3R,7R)-2-benzyl-4,6-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[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]2Cc1ccccc1.COC(=O)c1nn2c(c1C(=O)OC)C[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@H]2Cc1ccccc1.

What is the InChIKey of dimethyl (2S,3S,7S)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate;dimethyl (2R,3R,7R)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate?

The InChIKey is JWAHXKNOKDTDOE-JMSVTXOYSA-N. The full InChI is InChI=1S/2C26H23N3O6/c2*1-34-25(32)21-19-14-17-20(24(31)28(23(17)30)16-11-7-4-8-12-16)18(13-15-9-5-3-6-10-15)29(19)27-22(21)26(33)35-2/h2*3-12,17-18,20H,13-14H2,1-2H3/t2*17-,18-,20-/m10/s1.

What are the key properties of dimethyl (2S,3S,7S)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate;dimethyl (2R,3R,7R)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate?

dimethyl (2S,3S,7S)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate;dimethyl (2R,3R,7R)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate has a molecular weight of 946.97 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (2S,3S,7S)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate;dimethyl (2R,3R,7R)-2-benzyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate is sourced from PubChem (CID 139192210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).