7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one

C14H21N3O — CID 117014948

IUPAC7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one
SMILESCC1(C)CNCCC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C14H21N3O/c1-14(2)10-15-8-6-13(18)17(11-14)9-12-5-3-4-7-16-12/h3-5,7,15H,6,8-11H2,1-2H3
InChIKeyGBRWVBUYVPJXNT-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.43
Rot. Bonds2

About 7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one

7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one (PubChem CID 117014948) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one
PubChem CID117014948
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one
SMILESCC1(C)CNCCC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C14H21N3O/c1-14(2)10-15-8-6-13(18)17(11-14)9-12-5-3-4-7-16-12/h3-5,7,15H,6,8-11H2,1-2H3
InChIKeyGBRWVBUYVPJXNT-UHFFFAOYSA-N
XLogP1.43
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-methyl-5-(4-methylpent-3-enyl)-1-(pyridin-2-ylmethyl)piperidin-2-one
CID 97145923
3-methyl-1-(pyridin-2-ylmethyl)piperazin-2-one
CID 63606119
3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
CID 117023537
9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70762499
3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one
CID 117016241
8-(2-hydroxyethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70710466
(6R)-8-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95866718
(6R)-8-(2-hydroxyacetyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95896840
(6S)-8-(2-methylpyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95862608
5-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
CID 117016029
ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
CID 171786933
methanamine;1-(pyridin-2-ylmethyl)piperazine
CID 142253020

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one?
The IUPAC name of 7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one (CID 117014948) is 7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one?
The canonical SMILES for 7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one is CC1(C)CNCCC(=O)N(Cc2ccccn2)C1.
What is the InChIKey of 7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one?
The InChIKey is GBRWVBUYVPJXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-14(2)10-15-8-6-13(18)17(11-14)9-12-5-3-4-7-16-12/h3-5,7,15H,6,8-11H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one?
7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one has a molecular weight of 247.34 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one is sourced from PubChem (CID 117014948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).