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

C20H25N3 — CID 70723250

IUPAC(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESc1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2cccnc2)C3)cc1
InChIInChI=1S/C20H25N3/c1-2-5-17(6-3-1)14-23-15-19-8-9-20(23)16-22(13-19)12-18-7-4-10-21-11-18/h1-7,10-11,19-20H,8-9,12-16H2/t19-,20+/m0/s1
InChIKeyKFBSJFHJFNXLKS-VQTJNVASSA-N
MW307.44 g/mol
LogP3.18
Rot. Bonds4

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

(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 70723250) has the molecular formula C20H25N3 and a molecular weight of 307.44 g/mol. Its IUPAC name is (1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID70723250
Molecular FormulaC20H25N3
Molecular Weight307.44 g/mol
Exact Mass307.20
IUPAC Name(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESc1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2cccnc2)C3)cc1
InChIInChI=1S/C20H25N3/c1-2-5-17(6-3-1)14-23-15-19-8-9-20(23)16-22(13-19)12-18-7-4-10-21-11-18/h1-7,10-11,19-20H,8-9,12-16H2/t19-,20+/m0/s1
InChIKeyKFBSJFHJFNXLKS-VQTJNVASSA-N
XLogP3.18
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2,4-oxadiazole
CID 72941255
(1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70764615
6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 156603154
(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72881218
2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile
CID 72913238
(1S,5R)-6-benzyl-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70725089
(1S,5R)-3-benzyl-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72923876
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
(1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72892585
6-benzyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 156603160
(1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72850715
(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72866424

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 70723250) is (1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is c1ccc(CN2C[C@H]3CC[C@@H]2CN(Cc2cccnc2)C3)cc1.
What is the InChIKey of (1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is KFBSJFHJFNXLKS-VQTJNVASSA-N. The full InChI is InChI=1S/C20H25N3/c1-2-5-17(6-3-1)14-23-15-19-8-9-20(23)16-22(13-19)12-18-7-4-10-21-11-18/h1-7,10-11,19-20H,8-9,12-16H2/t19-,20+/m0/s1.
What are the key properties of (1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 307.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 70723250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).