(1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C33H31NO3 — CID 98118941

IUPAC(1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@H]12
InChIInChI=1S/C33H31NO3/c1-5-32-25(22-15-9-7-10-16-22)26(23-17-11-8-12-18-23)33(6-2,31(32)37)28-27(32)29(35)34(30(28)36)24-19-13-14-20(3)21(24)4/h7-19,27-28H,5-6H2,1-4H3/t27-,28+,32-,33-/m0/s1
InChIKeyAUYPTYLMTORAHP-SNJRAOIRSA-N
MW489.62 g/mol
LogP6.41
Rot. Bonds5

About (1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

(1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 98118941) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID98118941
Molecular FormulaC33H31NO3
Molecular Weight489.62 g/mol
Exact Mass489.23
IUPAC Name(1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@H]12
InChIInChI=1S/C33H31NO3/c1-5-32-25(22-15-9-7-10-16-22)26(23-17-11-8-12-18-23)33(6-2,31(32)37)28-27(32)29(35)34(30(28)36)24-19-13-14-20(3)21(24)4/h7-19,27-28H,5-6H2,1-4H3/t27-,28+,32-,33-/m0/s1
InChIKeyAUYPTYLMTORAHP-SNJRAOIRSA-N
XLogP6.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of (1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 98118941) is (1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for (1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for (1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is CC[C@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@H]12.
What is the InChIKey of (1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is AUYPTYLMTORAHP-SNJRAOIRSA-N. The full InChI is InChI=1S/C33H31NO3/c1-5-32-25(22-15-9-7-10-16-22)26(23-17-11-8-12-18-23)33(6-2,31(32)37)28-27(32)29(35)34(30(28)36)24-19-13-14-20(3)21(24)4/h7-19,27-28H,5-6H2,1-4H3/t27-,28+,32-,33-/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
(1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 489.62 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-(2,3-dimethylphenyl)-1,7-diethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 98118941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).