methyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate

C28H23N3O5 — CID 164671669

IUPACmethyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate
SMILESCOC(=O)[C@@H]1[C@@]2(c3ccccc3)[C@@H](c3ccccc3)NC3(C(=O)NC(=O)NC3=O)[C@@]12c1ccccc1
InChIInChI=1S/C28H23N3O5/c1-36-22(32)20-26(18-13-7-3-8-14-18)21(17-11-5-2-6-12-17)31-28(23(33)29-25(35)30-24(28)34)27(20,26)19-15-9-4-10-16-19/h2-16,20-21,31H,1H3,(H2,29,30,33,34,35)/t20-,21-,26+,27+/m1/s1
InChIKeyLHEBTJVWXNLQSC-UXUXNBJMSA-N
MW481.51 g/mol
LogP2.11
Rot. Bonds4

About methyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate

methyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate (PubChem CID 164671669) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is methyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate
PubChem CID164671669
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Namemethyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate
SMILESCOC(=O)[C@@H]1[C@@]2(c3ccccc3)[C@@H](c3ccccc3)NC3(C(=O)NC(=O)NC3=O)[C@@]12c1ccccc1
InChIInChI=1S/C28H23N3O5/c1-36-22(32)20-26(18-13-7-3-8-14-18)21(17-11-5-2-6-12-17)31-28(23(33)29-25(35)30-24(28)34)27(20,26)19-15-9-4-10-16-19/h2-16,20-21,31H,1H3,(H2,29,30,33,34,35)/t20-,21-,26+,27+/m1/s1
InChIKeyLHEBTJVWXNLQSC-UXUXNBJMSA-N
XLogP2.11
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate?
The IUPAC name of methyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate (CID 164671669) is methyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate.
What is the SMILES notation for methyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate?
The canonical SMILES for methyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate is COC(=O)[C@@H]1[C@@]2(c3ccccc3)[C@@H](c3ccccc3)NC3(C(=O)NC(=O)NC3=O)[C@@]12c1ccccc1.
What is the InChIKey of methyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate?
The InChIKey is LHEBTJVWXNLQSC-UXUXNBJMSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-36-22(32)20-26(18-13-7-3-8-14-18)21(17-11-5-2-6-12-17)31-28(23(33)29-25(35)30-24(28)34)27(20,26)19-15-9-4-10-16-19/h2-16,20-21,31H,1H3,(H2,29,30,33,34,35)/t20-,21-,26+,27+/m1/s1.
What are the key properties of methyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate?
methyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,4'R,5'S,6'R)-2,4,6-trioxo-1',4',5'-triphenylspiro[1,3-diazinane-5,2'-3-azabicyclo[3.1.0]hexane]-6'-carboxylate is sourced from PubChem (CID 164671669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).