(2R,3R)-2-benzhydryl-N-methyl-N-pyridin-3-yl-1-azabicyclo[2.2.2]octan-3-amine

C26H29N3 — CID 54250735

IUPAC(2R,3R)-2-benzhydryl-N-methyl-N-pyridin-3-yl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCN(c1cccnc1)[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29N3/c1-28(23-13-8-16-27-19-23)25-22-14-17-29(18-15-22)26(25)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-13,16,19,22,24-26H,14-15,17-18H2,1H3/t25-,26-/m1/s1
InChIKeyQWNSPCMFWJFQRS-CLJLJLNGSA-N
MW383.54 g/mol
LogP4.81
Rot. Bonds5

About (2R,3R)-2-benzhydryl-N-methyl-N-pyridin-3-yl-1-azabicyclo[2.2.2]octan-3-amine

(2R,3R)-2-benzhydryl-N-methyl-N-pyridin-3-yl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 54250735) has the molecular formula C26H29N3 and a molecular weight of 383.54 g/mol. Its IUPAC name is (2R,3R)-2-benzhydryl-N-methyl-N-pyridin-3-yl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3R)-2-benzhydryl-N-methyl-N-pyridin-3-yl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID54250735
Molecular FormulaC26H29N3
Molecular Weight383.54 g/mol
Exact Mass383.24
IUPAC Name(2R,3R)-2-benzhydryl-N-methyl-N-pyridin-3-yl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCN(c1cccnc1)[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29N3/c1-28(23-13-8-16-27-19-23)25-22-14-17-29(18-15-22)26(25)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-13,16,19,22,24-26H,14-15,17-18H2,1H3/t25-,26-/m1/s1
InChIKeyQWNSPCMFWJFQRS-CLJLJLNGSA-N
XLogP4.81
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-benzhydryl-N-methyl-N-pyridin-3-yl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3R)-2-benzhydryl-N-methyl-N-pyridin-3-yl-1-azabicyclo[2.2.2]octan-3-amine (CID 54250735) is (2R,3R)-2-benzhydryl-N-methyl-N-pyridin-3-yl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3R)-2-benzhydryl-N-methyl-N-pyridin-3-yl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3R)-2-benzhydryl-N-methyl-N-pyridin-3-yl-1-azabicyclo[2.2.2]octan-3-amine is CN(c1cccnc1)[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R)-2-benzhydryl-N-methyl-N-pyridin-3-yl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is QWNSPCMFWJFQRS-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H29N3/c1-28(23-13-8-16-27-19-23)25-22-14-17-29(18-15-22)26(25)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-13,16,19,22,24-26H,14-15,17-18H2,1H3/t25-,26-/m1/s1.
What are the key properties of (2R,3R)-2-benzhydryl-N-methyl-N-pyridin-3-yl-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3R)-2-benzhydryl-N-methyl-N-pyridin-3-yl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 383.54 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-benzhydryl-N-methyl-N-pyridin-3-yl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 54250735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).