(1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H23NO2 — CID 6541496

IUPAC(1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)=C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3c(C)cc(C)cc3C)C(=O)[C@H]12
InChIInChI=1S/C21H23NO2/c1-10(2)16-14-6-7-15(16)18-17(14)20(23)22(21(18)24)19-12(4)8-11(3)9-13(19)5/h6-9,14-15,17-18H,1-5H3/t14-,15+,17-,18-/m0/s1
InChIKeyKJGGFEKXMLNCIU-MVJTYMMSSA-N
MW321.42 g/mol
LogP3.87
Rot. Bonds1

About (1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 6541496) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID6541496
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)=C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3c(C)cc(C)cc3C)C(=O)[C@H]12
InChIInChI=1S/C21H23NO2/c1-10(2)16-14-6-7-15(16)18-17(14)20(23)22(21(18)24)19-12(4)8-11(3)9-13(19)5/h6-9,14-15,17-18H,1-5H3/t14-,15+,17-,18-/m0/s1
InChIKeyKJGGFEKXMLNCIU-MVJTYMMSSA-N
XLogP3.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 6541496) is (1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C)=C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3c(C)cc(C)cc3C)C(=O)[C@H]12.
What is the InChIKey of (1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is KJGGFEKXMLNCIU-MVJTYMMSSA-N. The full InChI is InChI=1S/C21H23NO2/c1-10(2)16-14-6-7-15(16)18-17(14)20(23)22(21(18)24)19-12(4)8-11(3)9-13(19)5/h6-9,14-15,17-18H,1-5H3/t14-,15+,17-,18-/m0/s1.
What are the key properties of (1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 321.42 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 6541496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).