3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one

C15H23N3O — CID 117023537

IUPAC3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
SMILESCC1(C)CNCC(C)(C)N(Cc2ccccn2)C1=O
InChIInChI=1S/C15H23N3O/c1-14(2)10-16-11-15(3,4)18(13(14)19)9-12-7-5-6-8-17-12/h5-8,16H,9-11H2,1-4H3
InChIKeyYHLQXICOWSHDCS-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.82
Rot. Bonds2

About 3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one

3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one (PubChem CID 117023537) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
PubChem CID117023537
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
SMILESCC1(C)CNCC(C)(C)N(Cc2ccccn2)C1=O
InChIInChI=1S/C15H23N3O/c1-14(2)10-16-11-15(3,4)18(13(14)19)9-12-7-5-6-8-17-12/h5-8,16H,9-11H2,1-4H3
InChIKeyYHLQXICOWSHDCS-UHFFFAOYSA-N
XLogP1.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7,7-dimethyl-1-(pyridin-2-ylmethyl)-1,5-diazocan-2-one
CID 117014948
5,5-dimethyl-4-(methylaminomethyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 117023330
6-(pyridin-2-ylmethyl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64880504
(5S)-5-methyl-3-propan-2-yl-5-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]imidazolidine-2,4-dione
CID 97084075
3-tert-butyl-6,6-dimethyl-1-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 64901135
1-(2,2-dimethylpiperazin-1-yl)-3-pyridin-2-ylpropan-1-one
CID 81483874
(3-methylpiperidin-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119947468
3-methyl-1-(pyridin-2-ylmethyl)piperazin-2-one
CID 63606119
3-methyl-1-(pyridin-2-ylmethyl)piperazine-2,6-dione
CID 66074326
2-[(3-fluoroazetidin-3-yl)methyl]pyridine
CID 112563329
methanamine;1-(pyridin-2-ylmethyl)piperazine
CID 142253020
ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
CID 171786933

Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of 3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one (CID 117023537) is 3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for 3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one is CC1(C)CNCC(C)(C)N(Cc2ccccn2)C1=O.
What is the InChIKey of 3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is YHLQXICOWSHDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-14(2)10-16-11-15(3,4)18(13(14)19)9-12-7-5-6-8-17-12/h5-8,16H,9-11H2,1-4H3.
What are the key properties of 3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one?
3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 261.37 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-4-(pyridin-2-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 117023537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).