(1S,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C14H14N2O3 — CID 91191798

IUPAC(1S,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILES[O-][n+]1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)cc1
InChIInChI=1S/C14H14N2O3/c17-13-11-8-1-2-9(7-8)12(11)14(18)16(13)10-3-5-15(19)6-4-10/h3-6,8-9,17-18H,1-2,7H2/t8-,9+
InChIKeyWUFGMXQTCSEXFK-DTORHVGOSA-N
MW258.28 g/mol
LogP1.89
Rot. Bonds1

About (1S,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

(1S,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 91191798) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (1S,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID91191798
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(1S,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILES[O-][n+]1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)cc1
InChIInChI=1S/C14H14N2O3/c17-13-11-8-1-2-9(7-8)12(11)14(18)16(13)10-3-5-15(19)6-4-10/h3-6,8-9,17-18H,1-2,7H2/t8-,9+
InChIKeyWUFGMXQTCSEXFK-DTORHVGOSA-N
XLogP1.89
TPSA72.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1S,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol 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,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of (1S,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 91191798) is (1S,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for (1S,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for (1S,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is [O-][n+]1ccc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3C2)cc1.
What is the InChIKey of (1S,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is WUFGMXQTCSEXFK-DTORHVGOSA-N. The full InChI is InChI=1S/C14H14N2O3/c17-13-11-8-1-2-9(7-8)12(11)14(18)16(13)10-3-5-15(19)6-4-10/h3-6,8-9,17-18H,1-2,7H2/t8-,9+.
What are the key properties of (1S,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
(1S,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 258.28 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(1-oxidopyridin-1-ium-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 91191798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).