(1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione

C20H21NO3 — CID 134956368

IUPAC(1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione
SMILESCCC/C=C1/C(=O)C[C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@H]12
InChIInChI=1S/C20H21NO3/c1-2-3-9-13-15(22)10-14-16(13)18-17(14)19(23)21(20(18)24)11-12-7-5-4-6-8-12/h4-9,14,16-18H,2-3,10-11H2,1H3/b13-9-/t14-,16+,17+,18-/m0/s1
InChIKeyGSOQMNSARMCKRO-HZRGRIPWSA-N
MW323.39 g/mol
LogP2.73
Rot. Bonds4

About (1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione

(1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione (PubChem CID 134956368) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione
PubChem CID134956368
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione
SMILESCCC/C=C1/C(=O)C[C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@H]12
InChIInChI=1S/C20H21NO3/c1-2-3-9-13-15(22)10-14-16(13)18-17(14)19(23)21(20(18)24)11-12-7-5-4-6-8-12/h4-9,14,16-18H,2-3,10-11H2,1H3/b13-9-/t14-,16+,17+,18-/m0/s1
InChIKeyGSOQMNSARMCKRO-HZRGRIPWSA-N
XLogP2.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione 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 (1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione?
The IUPAC name of (1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione (CID 134956368) is (1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione.
What is the SMILES notation for (1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione?
The canonical SMILES for (1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione is CCC/C=C1/C(=O)C[C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@H]12.
What is the InChIKey of (1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione?
The InChIKey is GSOQMNSARMCKRO-HZRGRIPWSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-3-9-13-15(22)10-14-16(13)18-17(14)19(23)21(20(18)24)11-12-7-5-4-6-8-12/h4-9,14,16-18H,2-3,10-11H2,1H3/b13-9-/t14-,16+,17+,18-/m0/s1.
What are the key properties of (1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione?
(1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione has a molecular weight of 323.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8E)-4-benzyl-8-butylidene-4-azatricyclo[5.3.0.02,6]decane-3,5,9-trione is sourced from PubChem (CID 134956368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).