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

C54H46N4O7 — CID 122393808

IUPACdibenzhydryl (2S,6S,7R,9S)-1'-benzyl-9-ethenyl-4,6'-dimethyl-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)c4cc(C)ccc43)N12
InChIInChI=1S/C54H46N4O7/c1-4-41-33-53(51(62)64-46(37-22-12-6-13-23-37)38-24-14-7-15-25-38,52(63)65-47(39-26-16-8-17-27-39)40-28-18-9-19-29-40)58-45-44(48(59)55(3)49(45)60)54(57(41)58)42-31-30-35(2)32-43(42)56(50(54)61)34-36-20-10-5-11-21-36/h4-32,41,44-47H,1,33-34H2,2-3H3/t41-,44-,45+,54+/m1/s1
InChIKeyMUWYLVFTDMEVKL-ZINXQBMLSA-N
MW862.98 g/mol
LogP7.62
Rot. Bonds11

About dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-9-ethenyl-4,6'-dimethyl-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-9-ethenyl-4,6'-dimethyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate (PubChem CID 122393808) has the molecular formula C54H46N4O7 and a molecular weight of 862.98 g/mol. Its IUPAC name is dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-9-ethenyl-4,6'-dimethyl-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-9-ethenyl-4,6'-dimethyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate
PubChem CID122393808
Molecular FormulaC54H46N4O7
Molecular Weight862.98 g/mol
Exact Mass862.34
IUPAC Namedibenzhydryl (2S,6S,7R,9S)-1'-benzyl-9-ethenyl-4,6'-dimethyl-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)c4cc(C)ccc43)N12
InChIInChI=1S/C54H46N4O7/c1-4-41-33-53(51(62)64-46(37-22-12-6-13-23-37)38-24-14-7-15-25-38,52(63)65-47(39-26-16-8-17-27-39)40-28-18-9-19-29-40)58-45-44(48(59)55(3)49(45)60)54(57(41)58)42-31-30-35(2)32-43(42)56(50(54)61)34-36-20-10-5-11-21-36/h4-32,41,44-47H,1,33-34H2,2-3H3/t41-,44-,45+,54+/m1/s1
InChIKeyMUWYLVFTDMEVKL-ZINXQBMLSA-N
XLogP7.62
TPSA116.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.98
LogP ≤ 57.62
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'}

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Frequently Asked Questions

What is the IUPAC name of dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-9-ethenyl-4,6'-dimethyl-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-9-ethenyl-4,6'-dimethyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate (CID 122393808) is dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-9-ethenyl-4,6'-dimethyl-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-9-ethenyl-4,6'-dimethyl-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-9-ethenyl-4,6'-dimethyl-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)c4cc(C)ccc43)N12.
What is the InChIKey of dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-9-ethenyl-4,6'-dimethyl-2',3,5-trioxospiro[1,4,8-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-11,11-dicarboxylate?
The InChIKey is MUWYLVFTDMEVKL-ZINXQBMLSA-N. The full InChI is InChI=1S/C54H46N4O7/c1-4-41-33-53(51(62)64-46(37-22-12-6-13-23-37)38-24-14-7-15-25-38,52(63)65-47(39-26-16-8-17-27-39)40-28-18-9-19-29-40)58-45-44(48(59)55(3)49(45)60)54(57(41)58)42-31-30-35(2)32-43(42)56(50(54)61)34-36-20-10-5-11-21-36/h4-32,41,44-47H,1,33-34H2,2-3H3/t41-,44-,45+,54+/m1/s1.
What are the key properties of dibenzhydryl (2S,6S,7R,9S)-1'-benzyl-9-ethenyl-4,6'-dimethyl-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-9-ethenyl-4,6'-dimethyl-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 862.98 g/mol, XLogP of 7.62, 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-9-ethenyl-4,6'-dimethyl-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 122393808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).