2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile

C20H25N5 — CID 72913238

IUPAC2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(CN2C[C@H]3CC[C@@H]2CN(Cc2cccnc2)C3)cc1C#N
InChIInChI=1S/C20H25N5/c1-15-18(8-21)7-19(23-15)13-25-12-17-4-5-20(25)14-24(11-17)10-16-3-2-6-22-9-16/h2-3,6-7,9,17,20,23H,4-5,10-14H2,1H3/t17-,20+/m0/s1
InChIKeyLSORWGQSGCPXIN-FXAWDEMLSA-N
MW335.45 g/mol
LogP2.69
Rot. Bonds4

About 2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile

2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile (PubChem CID 72913238) has the molecular formula C20H25N5 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile
PubChem CID72913238
Molecular FormulaC20H25N5
Molecular Weight335.45 g/mol
Exact Mass335.21
IUPAC Name2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(CN2C[C@H]3CC[C@@H]2CN(Cc2cccnc2)C3)cc1C#N
InChIInChI=1S/C20H25N5/c1-15-18(8-21)7-19(23-15)13-25-12-17-4-5-20(25)14-24(11-17)10-16-3-2-6-22-9-16/h2-3,6-7,9,17,20,23H,4-5,10-14H2,1H3/t17-,20+/m0/s1
InChIKeyLSORWGQSGCPXIN-FXAWDEMLSA-N
XLogP2.69
TPSA58.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile with MolForge

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Related Compounds

(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
(1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70764615
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
6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 156603154
(1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72850715
(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
(4-hydroxy-3-methylphenyl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70731938
(1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 74240576
(1S,5R)-3-(pyridin-3-ylmethyl)-6-pyrrolidin-1-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 72839131
[3-(dimethylamino)phenyl]-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70704869
2-(3-methylphenoxy)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72919617
(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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 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) is 2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile is Cc1[nH]c(CN2C[C@H]3CC[C@@H]2CN(Cc2cccnc2)C3)cc1C#N.
What is the InChIKey of 2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is LSORWGQSGCPXIN-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H25N5/c1-15-18(8-21)7-19(23-15)13-25-12-17-4-5-20(25)14-24(11-17)10-16-3-2-6-22-9-16/h2-3,6-7,9,17,20,23H,4-5,10-14H2,1H3/t17-,20+/m0/s1.
What are the key properties of 2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile?
2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 335.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 72913238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).