dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-4'-chloro-9-ethenyl-4-methyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate

C53H43ClN4O7 — CID 122393805

IUPACdibenzhydryl (2S,6S,7R,9S)-1'-benzyl-4'-chloro-9-ethenyl-4-methyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC(c2ccccc2)c2ccccc2)(C(=O)OC(c2ccccc2)c2ccccc2)N2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@]3(C(=O)N(Cc4ccccc4)c4cccc(Cl)c43)N12
InChIInChI=1S/C53H43ClN4O7/c1-3-39-32-52(50(62)64-45(35-22-11-5-12-23-35)36-24-13-6-14-25-36,51(63)65-46(37-26-15-7-16-27-37)38-28-17-8-18-29-38)58-44-43(47(59)55(2)48(44)60)53(57(39)58)42-40(54)30-19-31-41(42)56(49(53)61)33-34-20-9-4-10-21-34/h3-31,39,43-46H,1,32-33H2,2H3/t39-,43-,44+,53+/m1/s1
InChIKeyBWADCALWACZUPT-WRIPESTFSA-N
MW883.40 g/mol
LogP7.96
Rot. Bonds11

About dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-4'-chloro-9-ethenyl-4-methyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate

dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-4'-chloro-9-ethenyl-4-methyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate (PubChem CID 122393805) has the molecular formula C53H43ClN4O7 and a molecular weight of 883.40 g/mol. Its IUPAC name is dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-4'-chloro-9-ethenyl-4-methyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate.

Molecular Properties

Compound Namedibenzhydryl (2S,6S,7R,9S)-1'-benzyl-4'-chloro-9-ethenyl-4-methyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate
PubChem CID122393805
Molecular FormulaC53H43ClN4O7
Molecular Weight883.40 g/mol
Exact Mass882.28
IUPAC Namedibenzhydryl (2S,6S,7R,9S)-1'-benzyl-4'-chloro-9-ethenyl-4-methyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC(c2ccccc2)c2ccccc2)(C(=O)OC(c2ccccc2)c2ccccc2)N2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@]3(C(=O)N(Cc4ccccc4)c4cccc(Cl)c43)N12
InChIInChI=1S/C53H43ClN4O7/c1-3-39-32-52(50(62)64-45(35-22-11-5-12-23-35)36-24-13-6-14-25-36,51(63)65-46(37-26-15-7-16-27-37)38-28-17-8-18-29-38)58-44-43(47(59)55(2)48(44)60)53(57(39)58)42-40(54)30-19-31-41(42)56(49(53)61)33-34-20-9-4-10-21-34/h3-31,39,43-46H,1,32-33H2,2H3/t39-,43-,44+,53+/m1/s1
InChIKeyBWADCALWACZUPT-WRIPESTFSA-N
XLogP7.96
TPSA116.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.40
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-4'-chloro-9-ethenyl-4-methyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-4'-chloro-9-ethenyl-4-methyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate?
The IUPAC name of dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-4'-chloro-9-ethenyl-4-methyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate (CID 122393805) is dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-4'-chloro-9-ethenyl-4-methyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate.
What is the SMILES notation for dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-4'-chloro-9-ethenyl-4-methyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate?
The canonical SMILES for dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-4'-chloro-9-ethenyl-4-methyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate is C=C[C@@H]1CC(C(=O)OC(c2ccccc2)c2ccccc2)(C(=O)OC(c2ccccc2)c2ccccc2)N2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@]3(C(=O)N(Cc4ccccc4)c4cccc(Cl)c43)N12.
What is the InChIKey of dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-4'-chloro-9-ethenyl-4-methyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate?
The InChIKey is BWADCALWACZUPT-WRIPESTFSA-N. The full InChI is InChI=1S/C53H43ClN4O7/c1-3-39-32-52(50(62)64-45(35-22-11-5-12-23-35)36-24-13-6-14-25-36,51(63)65-46(37-26-15-7-16-27-37)38-28-17-8-18-29-38)58-44-43(47(59)55(2)48(44)60)53(57(39)58)42-40(54)30-19-31-41(42)56(49(53)61)33-34-20-9-4-10-21-34/h3-31,39,43-46H,1,32-33H2,2H3/t39-,43-,44+,53+/m1/s1.
What are the key properties of dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-4'-chloro-9-ethenyl-4-methyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate?
dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-4'-chloro-9-ethenyl-4-methyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate has a molecular weight of 883.40 g/mol, XLogP of 7.96, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-4'-chloro-9-ethenyl-4-methyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate is sourced from PubChem (CID 122393805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).