(1R,5S,6R)-6-ethyl-3-methyl-1,5-diphenylspiro[3-azabicyclo[3.1.0]hexane-2,2'-indene]-1',3'-dione

C28H25NO2 — CID 162403953

IUPAC(1R,5S,6R)-6-ethyl-3-methyl-1,5-diphenylspiro[3-azabicyclo[3.1.0]hexane-2,2'-indene]-1',3'-dione
SMILESCC[C@@H]1[C@@]2(c3ccccc3)CN(C)C3(C(=O)c4ccccc4C3=O)[C@@]12c1ccccc1
InChIInChI=1S/C28H25NO2/c1-3-23-26(19-12-6-4-7-13-19)18-29(2)28(27(23,26)20-14-8-5-9-15-20)24(30)21-16-10-11-17-22(21)25(28)31/h4-17,23H,3,18H2,1-2H3/t23-,26+,27+/m1/s1
InChIKeyDEFJEYOOPQPIDC-NPAAKHOSSA-N
MW407.51 g/mol
LogP4.67
Rot. Bonds3

About (1R,5S,6R)-6-ethyl-3-methyl-1,5-diphenylspiro[3-azabicyclo[3.1.0]hexane-2,2'-indene]-1',3'-dione

(1R,5S,6R)-6-ethyl-3-methyl-1,5-diphenylspiro[3-azabicyclo[3.1.0]hexane-2,2'-indene]-1',3'-dione (PubChem CID 162403953) has the molecular formula C28H25NO2 and a molecular weight of 407.51 g/mol. Its IUPAC name is (1R,5S,6R)-6-ethyl-3-methyl-1,5-diphenylspiro[3-azabicyclo[3.1.0]hexane-2,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name(1R,5S,6R)-6-ethyl-3-methyl-1,5-diphenylspiro[3-azabicyclo[3.1.0]hexane-2,2'-indene]-1',3'-dione
PubChem CID162403953
Molecular FormulaC28H25NO2
Molecular Weight407.51 g/mol
Exact Mass407.19
IUPAC Name(1R,5S,6R)-6-ethyl-3-methyl-1,5-diphenylspiro[3-azabicyclo[3.1.0]hexane-2,2'-indene]-1',3'-dione
SMILESCC[C@@H]1[C@@]2(c3ccccc3)CN(C)C3(C(=O)c4ccccc4C3=O)[C@@]12c1ccccc1
InChIInChI=1S/C28H25NO2/c1-3-23-26(19-12-6-4-7-13-19)18-29(2)28(27(23,26)20-14-8-5-9-15-20)24(30)21-16-10-11-17-22(21)25(28)31/h4-17,23H,3,18H2,1-2H3/t23-,26+,27+/m1/s1
InChIKeyDEFJEYOOPQPIDC-NPAAKHOSSA-N
XLogP4.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-6-ethyl-3-methyl-1,5-diphenylspiro[3-azabicyclo[3.1.0]hexane-2,2'-indene]-1',3'-dione?
The IUPAC name of (1R,5S,6R)-6-ethyl-3-methyl-1,5-diphenylspiro[3-azabicyclo[3.1.0]hexane-2,2'-indene]-1',3'-dione (CID 162403953) is (1R,5S,6R)-6-ethyl-3-methyl-1,5-diphenylspiro[3-azabicyclo[3.1.0]hexane-2,2'-indene]-1',3'-dione.
What is the SMILES notation for (1R,5S,6R)-6-ethyl-3-methyl-1,5-diphenylspiro[3-azabicyclo[3.1.0]hexane-2,2'-indene]-1',3'-dione?
The canonical SMILES for (1R,5S,6R)-6-ethyl-3-methyl-1,5-diphenylspiro[3-azabicyclo[3.1.0]hexane-2,2'-indene]-1',3'-dione is CC[C@@H]1[C@@]2(c3ccccc3)CN(C)C3(C(=O)c4ccccc4C3=O)[C@@]12c1ccccc1.
What is the InChIKey of (1R,5S,6R)-6-ethyl-3-methyl-1,5-diphenylspiro[3-azabicyclo[3.1.0]hexane-2,2'-indene]-1',3'-dione?
The InChIKey is DEFJEYOOPQPIDC-NPAAKHOSSA-N. The full InChI is InChI=1S/C28H25NO2/c1-3-23-26(19-12-6-4-7-13-19)18-29(2)28(27(23,26)20-14-8-5-9-15-20)24(30)21-16-10-11-17-22(21)25(28)31/h4-17,23H,3,18H2,1-2H3/t23-,26+,27+/m1/s1.
What are the key properties of (1R,5S,6R)-6-ethyl-3-methyl-1,5-diphenylspiro[3-azabicyclo[3.1.0]hexane-2,2'-indene]-1',3'-dione?
(1R,5S,6R)-6-ethyl-3-methyl-1,5-diphenylspiro[3-azabicyclo[3.1.0]hexane-2,2'-indene]-1',3'-dione has a molecular weight of 407.51 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-6-ethyl-3-methyl-1,5-diphenylspiro[3-azabicyclo[3.1.0]hexane-2,2'-indene]-1',3'-dione is sourced from PubChem (CID 162403953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).