(1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane

C22H35N3O — CID 133133786

IUPAC(1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCN1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1OCCN1CCCCC1)C2
InChIInChI=1S/C22H35N3O/c1-23-15-19-9-10-21(18-23)25(16-19)17-20-7-3-4-8-22(20)26-14-13-24-11-5-2-6-12-24/h3-4,7-8,19,21H,2,5-6,9-18H2,1H3/t19-,21+/m1/s1
InChIKeyAYSGFJZOLMHUIB-CTNGQTDRSA-N
MW357.54 g/mol
LogP3.08
Rot. Bonds6

About (1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133133786) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is (1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133133786
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name(1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCN1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1OCCN1CCCCC1)C2
InChIInChI=1S/C22H35N3O/c1-23-15-19-9-10-21(18-23)25(16-19)17-20-7-3-4-8-22(20)26-14-13-24-11-5-2-6-12-24/h3-4,7-8,19,21H,2,5-6,9-18H2,1H3/t19-,21+/m1/s1
InChIKeyAYSGFJZOLMHUIB-CTNGQTDRSA-N
XLogP3.08
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]phenoxy]ethyl]piperidine
CID 124750935
[(2S)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-2-yl]methanamine
CID 99927817
1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133119220
(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine
CID 99941786
[(2R)-1-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]piperidin-2-yl]methanamine
CID 99953156
(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-3-amine
CID 99930601
1-methyl-4-[2-[2-[[(3R)-3-propan-2-ylpiperidin-1-yl]methyl]phenoxy]ethyl]piperazine
CID 99930492
1-[2-(2-propylphenoxy)ethyl]pyrrolidine
CID 173254301
(1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 74241524
2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid
CID 72864892
1-[2-(2-butylphenoxy)ethyl]piperidine
CID 5129730
(3S)-1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-amine
CID 99941836

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 133133786) is (1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane is CN1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1OCCN1CCCCC1)C2.
What is the InChIKey of (1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is AYSGFJZOLMHUIB-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H35N3O/c1-23-15-19-9-10-21(18-23)25(16-19)17-20-7-3-4-8-22(20)26-14-13-24-11-5-2-6-12-24/h3-4,7-8,19,21H,2,5-6,9-18H2,1H3/t19-,21+/m1/s1.
What are the key properties of (1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 357.54 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133133786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).