6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile

C16H20N4O2 — CID 170219955

IUPAC6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile
SMILESCOCCC(=O)N1CC2CCC1CN2c1ccc(C#N)cn1
InChIInChI=1S/C16H20N4O2/c1-22-7-6-16(21)20-11-13-3-4-14(20)10-19(13)15-5-2-12(8-17)9-18-15/h2,5,9,13-14H,3-4,6-7,10-11H2,1H3
InChIKeyDMBBPXDMTMFYPA-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.17
Rot. Bonds4

About 6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile

6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile (PubChem CID 170219955) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile
PubChem CID170219955
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile
SMILESCOCCC(=O)N1CC2CCC1CN2c1ccc(C#N)cn1
InChIInChI=1S/C16H20N4O2/c1-22-7-6-16(21)20-11-13-3-4-14(20)10-19(13)15-5-2-12(8-17)9-18-15/h2,5,9,13-14H,3-4,6-7,10-11H2,1H3
InChIKeyDMBBPXDMTMFYPA-UHFFFAOYSA-N
XLogP1.17
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[5-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile
CID 162647382
6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 74241541
6-[(1S,4S)-5-[4,4-difluoro-4-(2-methoxy-4-pyridinyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile
CID 167423712
6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile
CID 159821237
6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423631
6-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyridine-3-carbonitrile;ethane;propane
CID 156724041
3-(5-cyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170168129
6-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridine-3-carbonitrile
CID 102780806
6-[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 95303369
(2S)-1-(5-cyano-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 30078852
6-[4-(3-hydroxypropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 153358087
6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile
CID 63770111

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile (CID 170219955) is 6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile is COCCC(=O)N1CC2CCC1CN2c1ccc(C#N)cn1.
What is the InChIKey of 6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile?
The InChIKey is DMBBPXDMTMFYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-22-7-6-16(21)20-11-13-3-4-14(20)10-19(13)15-5-2-12(8-17)9-18-15/h2,5,9,13-14H,3-4,6-7,10-11H2,1H3.
What are the key properties of 6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile?
6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile has a molecular weight of 300.36 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 170219955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).