(1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane

C17H26N4O2S — CID 72839131

IUPAC(1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
SMILESO=S(=O)(N1CCCC1)N1C[C@H]2CC[C@@H]1CN(Cc1cccnc1)C2
InChIInChI=1S/C17H26N4O2S/c22-24(23,20-8-1-2-9-20)21-13-16-5-6-17(21)14-19(12-16)11-15-4-3-7-18-10-15/h3-4,7,10,16-17H,1-2,5-6,8-9,11-14H2/t16-,17+/m0/s1
InChIKeyNHZJPHNKYABUEP-DLBZAZTESA-N
MW350.49 g/mol
LogP1.32
Rot. Bonds4

About (1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72839131) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is (1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72839131
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name(1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
SMILESO=S(=O)(N1CCCC1)N1C[C@H]2CC[C@@H]1CN(Cc1cccnc1)C2
InChIInChI=1S/C17H26N4O2S/c22-24(23,20-8-1-2-9-20)21-13-16-5-6-17(21)14-19(12-16)11-15-4-3-7-18-10-15/h3-4,7,10,16-17H,1-2,5-6,8-9,11-14H2/t16-,17+/m0/s1
InChIKeyNHZJPHNKYABUEP-DLBZAZTESA-N
XLogP1.32
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
(3-fluoro-4-pyridinyl)-[(1R,5S)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 155548788
[(3aR,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 97452906
(1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70764615
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
CID 134787257
CID 134787257
3-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72939006
3-[2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]imidazolidine-2,4-dione
CID 72837379
(2,4-dimethyl-1,3-thiazol-5-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70731277
(5-methyl-1,2-oxazol-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70755585
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 72882321

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane (CID 72839131) is (1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane is O=S(=O)(N1CCCC1)N1C[C@H]2CC[C@@H]1CN(Cc1cccnc1)C2.
What is the InChIKey of (1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is NHZJPHNKYABUEP-DLBZAZTESA-N. The full InChI is InChI=1S/C17H26N4O2S/c22-24(23,20-8-1-2-9-20)21-13-16-5-6-17(21)14-19(12-16)11-15-4-3-7-18-10-15/h3-4,7,10,16-17H,1-2,5-6,8-9,11-14H2/t16-,17+/m0/s1.
What are the key properties of (1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 350.49 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72839131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).