(2R,3S)-N-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

C21H27N3O2 — CID 67492161

IUPAC(2R,3S)-N-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1ccc(OC)c(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)cn2)c1
InChIInChI=1S/C21H27N3O2/c1-14-21(15-8-10-24(14)11-9-15)23-16-4-6-19(22-13-16)18-12-17(25-2)5-7-20(18)26-3/h4-7,12-15,21,23H,8-11H2,1-3H3/t14-,21-/m1/s1
InChIKeyJDULSYLMVTWDGT-SPLOXXLWSA-N
MW353.47 g/mol
LogP3.66
Rot. Bonds5

About (2R,3S)-N-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

(2R,3S)-N-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67492161) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2R,3S)-N-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67492161
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(2R,3S)-N-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1ccc(OC)c(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)cn2)c1
InChIInChI=1S/C21H27N3O2/c1-14-21(15-8-10-24(14)11-9-15)23-16-4-6-19(22-13-16)18-12-17(25-2)5-7-20(18)26-3/h4-7,12-15,21,23H,8-11H2,1-3H3/t14-,21-/m1/s1
InChIKeyJDULSYLMVTWDGT-SPLOXXLWSA-N
XLogP3.66
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-N-[6-(3-methoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 91154792
N-[6-(2-fluorophenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 77302049
N-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 77302098
(2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67491795
(2R,3S)-2-methyl-N-[6-(4-methylthiophen-3-yl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67491853
(2R,3S)-N-[6-(1H-indol-2-yl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67491876
N-(2-methoxyphenyl)-2-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 67835831
(2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67491856
2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 77301969
(2R,3S)-N-[5-(1H-indol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67491722
4-[(5-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383251
(2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67491864

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3S)-N-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 67492161) is (2R,3S)-N-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3S)-N-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3S)-N-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is COc1ccc(OC)c(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)cn2)c1.
What is the InChIKey of (2R,3S)-N-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is JDULSYLMVTWDGT-SPLOXXLWSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14-21(15-8-10-24(14)11-9-15)23-16-4-6-19(22-13-16)18-12-17(25-2)5-7-20(18)26-3/h4-7,12-15,21,23H,8-11H2,1-3H3/t14-,21-/m1/s1.
What are the key properties of (2R,3S)-N-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3S)-N-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 353.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67492161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).