(1R,8S,9R)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

C22H28N2 — CID 10471267

IUPAC(1R,8S,9R)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCCCCC[C@@H]1c2nc(-c3ccccn3)ccc2[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C22H28N2/c1-4-5-6-9-15-17-14-18(22(17,2)3)16-11-12-20(24-21(15)16)19-10-7-8-13-23-19/h7-8,10-13,15,17-18H,4-6,9,14H2,1-3H3/t15-,17+,18-/m0/s1
InChIKeyDAAZFJUOBBVOJS-JQHSSLGASA-N
MW320.48 g/mol
LogP5.95
Rot. Bonds5

About (1R,8S,9R)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

(1R,8S,9R)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (PubChem CID 10471267) has the molecular formula C22H28N2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (1R,8S,9R)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,8S,9R)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
PubChem CID10471267
Molecular FormulaC22H28N2
Molecular Weight320.48 g/mol
Exact Mass320.23
IUPAC Name(1R,8S,9R)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCCCCC[C@@H]1c2nc(-c3ccccn3)ccc2[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C22H28N2/c1-4-5-6-9-15-17-14-18(22(17,2)3)16-11-12-20(24-21(15)16)19-10-7-8-13-23-19/h7-8,10-13,15,17-18H,4-6,9,14H2,1-3H3/t15-,17+,18-/m0/s1
InChIKeyDAAZFJUOBBVOJS-JQHSSLGASA-N
XLogP5.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,8S,9R)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-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)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of (1R,8S,9R)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (CID 10471267) is (1R,8S,9R)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for (1R,8S,9R)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for (1R,8S,9R)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is CCCCC[C@@H]1c2nc(-c3ccccn3)ccc2[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1R,8S,9R)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is DAAZFJUOBBVOJS-JQHSSLGASA-N. The full InChI is InChI=1S/C22H28N2/c1-4-5-6-9-15-17-14-18(22(17,2)3)16-11-12-20(24-21(15)16)19-10-7-8-13-23-19/h7-8,10-13,15,17-18H,4-6,9,14H2,1-3H3/t15-,17+,18-/m0/s1.
What are the key properties of (1R,8S,9R)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
(1R,8S,9R)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 320.48 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9R)-10,10-dimethyl-8-pentyl-5-pyridin-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 10471267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).