(1R,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

C25H26N2 — CID 101086223

IUPAC(1R,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCC[C@@H]1c2nc(-c3cccc(-c4ccccc4)n3)ccc2[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C25H26N2/c1-4-17-19-15-20(25(19,2)3)18-13-14-23(27-24(17)18)22-12-8-11-21(26-22)16-9-6-5-7-10-16/h5-14,17,19-20H,4,15H2,1-3H3/t17-,19+,20-/m0/s1
InChIKeyHHAGPRROTFPCNX-SXLOBPIMSA-N
MW354.50 g/mol
LogP6.45
Rot. Bonds3

About (1R,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

(1R,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (PubChem CID 101086223) has the molecular formula C25H26N2 and a molecular weight of 354.50 g/mol. Its IUPAC name is (1R,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
PubChem CID101086223
Molecular FormulaC25H26N2
Molecular Weight354.50 g/mol
Exact Mass354.21
IUPAC Name(1R,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCC[C@@H]1c2nc(-c3cccc(-c4ccccc4)n3)ccc2[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C25H26N2/c1-4-17-19-15-20(25(19,2)3)18-13-14-23(27-24(17)18)22-12-8-11-21(26-22)16-9-6-5-7-10-16/h5-14,17,19-20H,4,15H2,1-3H3/t17-,19+,20-/m0/s1
InChIKeyHHAGPRROTFPCNX-SXLOBPIMSA-N
XLogP6.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene 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,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of (1R,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (CID 101086223) is (1R,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for (1R,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for (1R,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is CC[C@@H]1c2nc(-c3cccc(-c4ccccc4)n3)ccc2[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1R,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is HHAGPRROTFPCNX-SXLOBPIMSA-N. The full InChI is InChI=1S/C25H26N2/c1-4-17-19-15-20(25(19,2)3)18-13-14-23(27-24(17)18)22-12-8-11-21(26-22)16-9-6-5-7-10-16/h5-14,17,19-20H,4,15H2,1-3H3/t17-,19+,20-/m0/s1.
What are the key properties of (1R,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
(1R,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 354.50 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9R)-8-ethyl-10,10-dimethyl-5-(6-phenyl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 101086223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).