dimethyl (7S)-13-benzyl-7-hydroxy-4,12-dimethyl-3,5,8-trioxo-10-phenyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1,11-diene-7,11-dicarboxylate

C29H27N3O8 — CID 16758862

IUPACdimethyl (7S)-13-benzyl-7-hydroxy-4,12-dimethyl-3,5,8-trioxo-10-phenyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1,11-diene-7,11-dicarboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)N(C)C(=O)C3[C@@](O)(C(=O)OC)C(=O)N2C1c1ccccc1
InChIInChI=1S/C29H27N3O8/c1-16-19(26(35)39-3)22(18-13-9-6-10-14-18)32-23(31(16)15-17-11-7-5-8-12-17)20-21(25(34)30(2)24(20)33)29(38,27(32)36)28(37)40-4/h5-14,21-22,38H,15H2,1-4H3/t21?,22?,29-/m0/s1
InChIKeyIWLUPCVOQHTKBO-NRVWMRPUSA-N
MW545.55 g/mol
LogP1.26
Rot. Bonds5

About dimethyl (7S)-13-benzyl-7-hydroxy-4,12-dimethyl-3,5,8-trioxo-10-phenyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1,11-diene-7,11-dicarboxylate

dimethyl (7S)-13-benzyl-7-hydroxy-4,12-dimethyl-3,5,8-trioxo-10-phenyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1,11-diene-7,11-dicarboxylate (PubChem CID 16758862) has the molecular formula C29H27N3O8 and a molecular weight of 545.55 g/mol. Its IUPAC name is dimethyl (7S)-13-benzyl-7-hydroxy-4,12-dimethyl-3,5,8-trioxo-10-phenyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1,11-diene-7,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (7S)-13-benzyl-7-hydroxy-4,12-dimethyl-3,5,8-trioxo-10-phenyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1,11-diene-7,11-dicarboxylate
PubChem CID16758862
Molecular FormulaC29H27N3O8
Molecular Weight545.55 g/mol
Exact Mass545.18
IUPAC Namedimethyl (7S)-13-benzyl-7-hydroxy-4,12-dimethyl-3,5,8-trioxo-10-phenyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1,11-diene-7,11-dicarboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)N(C)C(=O)C3[C@@](O)(C(=O)OC)C(=O)N2C1c1ccccc1
InChIInChI=1S/C29H27N3O8/c1-16-19(26(35)39-3)22(18-13-9-6-10-14-18)32-23(31(16)15-17-11-7-5-8-12-17)20-21(25(34)30(2)24(20)33)29(38,27(32)36)28(37)40-4/h5-14,21-22,38H,15H2,1-4H3/t21?,22?,29-/m0/s1
InChIKeyIWLUPCVOQHTKBO-NRVWMRPUSA-N
XLogP1.26
TPSA133.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze dimethyl (7S)-13-benzyl-7-hydroxy-4,12-dimethyl-3,5,8-trioxo-10-phenyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1,11-diene-7,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (7S)-13-benzyl-7-hydroxy-4,12-dimethyl-3,5,8-trioxo-10-phenyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1,11-diene-7,11-dicarboxylate?
The IUPAC name of dimethyl (7S)-13-benzyl-7-hydroxy-4,12-dimethyl-3,5,8-trioxo-10-phenyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1,11-diene-7,11-dicarboxylate (CID 16758862) is dimethyl (7S)-13-benzyl-7-hydroxy-4,12-dimethyl-3,5,8-trioxo-10-phenyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1,11-diene-7,11-dicarboxylate.
What is the SMILES notation for dimethyl (7S)-13-benzyl-7-hydroxy-4,12-dimethyl-3,5,8-trioxo-10-phenyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1,11-diene-7,11-dicarboxylate?
The canonical SMILES for dimethyl (7S)-13-benzyl-7-hydroxy-4,12-dimethyl-3,5,8-trioxo-10-phenyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1,11-diene-7,11-dicarboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)N(C)C(=O)C3[C@@](O)(C(=O)OC)C(=O)N2C1c1ccccc1.
What is the InChIKey of dimethyl (7S)-13-benzyl-7-hydroxy-4,12-dimethyl-3,5,8-trioxo-10-phenyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1,11-diene-7,11-dicarboxylate?
The InChIKey is IWLUPCVOQHTKBO-NRVWMRPUSA-N. The full InChI is InChI=1S/C29H27N3O8/c1-16-19(26(35)39-3)22(18-13-9-6-10-14-18)32-23(31(16)15-17-11-7-5-8-12-17)20-21(25(34)30(2)24(20)33)29(38,27(32)36)28(37)40-4/h5-14,21-22,38H,15H2,1-4H3/t21?,22?,29-/m0/s1.
What are the key properties of dimethyl (7S)-13-benzyl-7-hydroxy-4,12-dimethyl-3,5,8-trioxo-10-phenyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1,11-diene-7,11-dicarboxylate?
dimethyl (7S)-13-benzyl-7-hydroxy-4,12-dimethyl-3,5,8-trioxo-10-phenyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1,11-diene-7,11-dicarboxylate has a molecular weight of 545.55 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (7S)-13-benzyl-7-hydroxy-4,12-dimethyl-3,5,8-trioxo-10-phenyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1,11-diene-7,11-dicarboxylate is sourced from PubChem (CID 16758862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).