(2S,6R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione

C20H18N2O4 — CID 5326911

IUPAC(2S,6R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2C3CCC(CC3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2/t11?,12?,17-,18+
InChIKeyDEJXHCDDTLTVNB-RQRATOPWSA-N
MW350.37 g/mol
LogP3.67
Rot. Bonds2

About (2S,6R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione

(2S,6R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione (PubChem CID 5326911) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (2S,6R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
PubChem CID5326911
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(2S,6R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2C3CCC(CC3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2/t11?,12?,17-,18+
InChIKeyDEJXHCDDTLTVNB-RQRATOPWSA-N
XLogP3.67
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S,6R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-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 (2S,6R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione?
The IUPAC name of (2S,6R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione (CID 5326911) is (2S,6R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione.
What is the SMILES notation for (2S,6R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione is O=C1[C@@H]2C3CCC(CC3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of (2S,6R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione?
The InChIKey is DEJXHCDDTLTVNB-RQRATOPWSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2/t11?,12?,17-,18+.
What are the key properties of (2S,6R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione?
(2S,6R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione has a molecular weight of 350.37 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione is sourced from PubChem (CID 5326911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).