2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

C26H29N3 — CID 19811759

IUPAC2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1ccc(C(c2ccccc2)C2C(NCc3ccncc3)C3CCN2CC3)cc1
InChIInChI=1S/C26H29N3/c1-3-7-21(8-4-1)24(22-9-5-2-6-10-22)26-25(23-13-17-29(26)18-14-23)28-19-20-11-15-27-16-12-20/h1-12,15-16,23-26,28H,13-14,17-19H2
InChIKeySPRZQDXEIQNDQI-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.47
Rot. Bonds6

About 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 19811759) has the molecular formula C26H29N3 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID19811759
Molecular FormulaC26H29N3
Molecular Weight383.54 g/mol
Exact Mass383.24
IUPAC Name2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1ccc(C(c2ccccc2)C2C(NCc3ccncc3)C3CCN2CC3)cc1
InChIInChI=1S/C26H29N3/c1-3-7-21(8-4-1)24(22-9-5-2-6-10-22)26-25(23-13-17-29(26)18-14-23)28-19-20-11-15-27-16-12-20/h1-12,15-16,23-26,28H,13-14,17-19H2
InChIKeySPRZQDXEIQNDQI-UHFFFAOYSA-N
XLogP4.47
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine 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 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 19811759) is 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine is c1ccc(C(c2ccccc2)C2C(NCc3ccncc3)C3CCN2CC3)cc1.
What is the InChIKey of 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is SPRZQDXEIQNDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3/c1-3-7-21(8-4-1)24(22-9-5-2-6-10-22)26-25(23-13-17-29(26)18-14-23)28-19-20-11-15-27-16-12-20/h1-12,15-16,23-26,28H,13-14,17-19H2.
What are the key properties of 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 383.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 19811759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).