(1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride

C20H27Cl2N3O — CID 154901016

IUPAC(1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
SMILESCl.Cl.c1ccc(COc2ccc(CN3C[C@@H]4CC[C@H]3CNC4)cc2)nc1
InChIInChI=1S/C20H25N3O.2ClH/c1-2-10-22-18(3-1)15-24-20-8-5-16(6-9-20)13-23-14-17-4-7-19(23)12-21-11-17;;/h1-3,5-6,8-10,17,19,21H,4,7,11-15H2;2*1H/t17-,19+;;/m1../s1
InChIKeyQHFGHYXLIJMOKJ-QFZUCXBQSA-N
MW396.36 g/mol
LogP3.69
Rot. Bonds5

About (1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride

(1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride (PubChem CID 154901016) has the molecular formula C20H27Cl2N3O and a molecular weight of 396.36 g/mol. Its IUPAC name is (1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride.

Molecular Properties

Compound Name(1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
PubChem CID154901016
Molecular FormulaC20H27Cl2N3O
Molecular Weight396.36 g/mol
Exact Mass395.15
IUPAC Name(1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
SMILESCl.Cl.c1ccc(COc2ccc(CN3C[C@@H]4CC[C@H]3CNC4)cc2)nc1
InChIInChI=1S/C20H25N3O.2ClH/c1-2-10-22-18(3-1)15-24-20-8-5-16(6-9-20)13-23-14-17-4-7-19(23)12-21-11-17;;/h1-3,5-6,8-10,17,19,21H,4,7,11-15H2;2*1H/t17-,19+;;/m1../s1
InChIKeyQHFGHYXLIJMOKJ-QFZUCXBQSA-N
XLogP3.69
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride with MolForge

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Related Compounds

4-ethyl-2-methyl-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine
CID 126812748
(1R,5S)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
CID 154900696
[1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]methanol
CID 110908637
2-[[4-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]methyl]pyridine
CID 95569682
4-(4-fluorophenyl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-4-ol;hydrochloride
CID 171667363
2-[[4-(pyrazol-1-ylmethyl)phenoxy]methyl]pyridine
CID 141170950
2-[(3R)-4-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]morpholin-3-yl]acetic acid
CID 95718552
N-methyl-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 86860831
2-[[4-(5-phenyl-3-pyrrolidin-3-ylimidazol-4-yl)phenoxy]methyl]pyridine
CID 50982493
(3S,4S)-4-(dimethylamino)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 129454913
2,5-dimethyl-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine;hydrochloride
CID 120905953
(1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72884472

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride?
The IUPAC name of (1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride (CID 154901016) is (1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride.
What is the SMILES notation for (1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride?
The canonical SMILES for (1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride is Cl.Cl.c1ccc(COc2ccc(CN3C[C@@H]4CC[C@H]3CNC4)cc2)nc1.
What is the InChIKey of (1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride?
The InChIKey is QHFGHYXLIJMOKJ-QFZUCXBQSA-N. The full InChI is InChI=1S/C20H25N3O.2ClH/c1-2-10-22-18(3-1)15-24-20-8-5-16(6-9-20)13-23-14-17-4-7-19(23)12-21-11-17;;/h1-3,5-6,8-10,17,19,21H,4,7,11-15H2;2*1H/t17-,19+;;/m1../s1.
What are the key properties of (1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride?
(1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride has a molecular weight of 396.36 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride is sourced from PubChem (CID 154901016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).