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

C34H33NO3 — CID 6577124

IUPAC(1S,2R,6R,7R)-1,7-diethyl-8,9-diphenyl-4-(2,4,6-trimethylphenyl)-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(c3c(C)cc(C)cc3C)C(=O)[C@H]12
InChIInChI=1S/C34H33NO3/c1-6-33-25(23-14-10-8-11-15-23)26(24-16-12-9-13-17-24)34(7-2,32(33)38)28-27(33)30(36)35(31(28)37)29-21(4)18-20(3)19-22(29)5/h8-19,27-28H,6-7H2,1-5H3/t27-,28-,33-,34+/m0/s1
InChIKeyYFTDNFJXVSGFGS-IFYYNRDRSA-N
MW503.64 g/mol
LogP6.72
Rot. Bonds5

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

(1S,2R,6R,7R)-1,7-diethyl-8,9-diphenyl-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 6577124) has the molecular formula C34H33NO3 and a molecular weight of 503.64 g/mol. Its IUPAC name is (1S,2R,6R,7R)-1,7-diethyl-8,9-diphenyl-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name(1S,2R,6R,7R)-1,7-diethyl-8,9-diphenyl-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID6577124
Molecular FormulaC34H33NO3
Molecular Weight503.64 g/mol
Exact Mass503.25
IUPAC Name(1S,2R,6R,7R)-1,7-diethyl-8,9-diphenyl-4-(2,4,6-trimethylphenyl)-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(c3c(C)cc(C)cc3C)C(=O)[C@H]12
InChIInChI=1S/C34H33NO3/c1-6-33-25(23-14-10-8-11-15-23)26(24-16-12-9-13-17-24)34(7-2,32(33)38)28-27(33)30(36)35(31(28)37)29-21(4)18-20(3)19-22(29)5/h8-19,27-28H,6-7H2,1-5H3/t27-,28-,33-,34+/m0/s1
InChIKeyYFTDNFJXVSGFGS-IFYYNRDRSA-N
XLogP6.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 56.72
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 (1S,2R,6R,7R)-1,7-diethyl-8,9-diphenyl-4-(2,4,6-trimethylphenyl)-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 (1S,2R,6R,7R)-1,7-diethyl-8,9-diphenyl-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of (1S,2R,6R,7R)-1,7-diethyl-8,9-diphenyl-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 6577124) is (1S,2R,6R,7R)-1,7-diethyl-8,9-diphenyl-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for (1S,2R,6R,7R)-1,7-diethyl-8,9-diphenyl-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for (1S,2R,6R,7R)-1,7-diethyl-8,9-diphenyl-4-(2,4,6-trimethylphenyl)-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(c3c(C)cc(C)cc3C)C(=O)[C@H]12.
What is the InChIKey of (1S,2R,6R,7R)-1,7-diethyl-8,9-diphenyl-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is YFTDNFJXVSGFGS-IFYYNRDRSA-N. The full InChI is InChI=1S/C34H33NO3/c1-6-33-25(23-14-10-8-11-15-23)26(24-16-12-9-13-17-24)34(7-2,32(33)38)28-27(33)30(36)35(31(28)37)29-21(4)18-20(3)19-22(29)5/h8-19,27-28H,6-7H2,1-5H3/t27-,28-,33-,34+/m0/s1.
What are the key properties of (1S,2R,6R,7R)-1,7-diethyl-8,9-diphenyl-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
(1S,2R,6R,7R)-1,7-diethyl-8,9-diphenyl-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 503.64 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R)-1,7-diethyl-8,9-diphenyl-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 6577124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).