1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one

C16H21N3O3 — CID 156612103

IUPAC1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
SMILESO=C1NCCOCCN(C(=O)c2ccncc2)C2CCCC12
InChIInChI=1S/C16H21N3O3/c20-15-13-2-1-3-14(13)19(9-11-22-10-8-18-15)16(21)12-4-6-17-7-5-12/h4-7,13-14H,1-3,8-11H2,(H,18,20)
InChIKeyGDAXFBLMWJQZFL-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.84
Rot. Bonds1

About 1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one

1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one (PubChem CID 156612103) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one.

Molecular Properties

Compound Name1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
PubChem CID156612103
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
SMILESO=C1NCCOCCN(C(=O)c2ccncc2)C2CCCC12
InChIInChI=1S/C16H21N3O3/c20-15-13-2-1-3-14(13)19(9-11-22-10-8-18-15)16(21)12-4-6-17-7-5-12/h4-7,13-14H,1-3,8-11H2,(H,18,20)
InChIKeyGDAXFBLMWJQZFL-UHFFFAOYSA-N
XLogP0.84
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
CID 156612100
(1S,11R)-2-(thiophene-2-carbonyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110202313
(8aR,11aS)-1-(furan-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201526
(8aR,11aS)-1-[2-(1H-indol-3-yl)acetyl]-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
CID 110202363
2-benzoyl-6-cyclopentyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612221
2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone
CID 68603942
(1S,11R)-N-cyclohexyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110202156
2-(3-methoxypropanoyl)-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156612052
(1S,11R)-2-(6-methylpyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199266
1-methylsulfonyl-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
CID 156612111
2-(4-chloro-2-methoxybenzoyl)-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 171320455
2-benzoyl-N,N-dimethyl-10-oxo-2,6,9-triazabicyclo[9.3.0]tetradecane-6-carboxamide
CID 156612211

Frequently Asked Questions

What is the IUPAC name of 1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one?
The IUPAC name of 1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one (CID 156612103) is 1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one.
What is the SMILES notation for 1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one?
The canonical SMILES for 1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one is O=C1NCCOCCN(C(=O)c2ccncc2)C2CCCC12.
What is the InChIKey of 1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one?
The InChIKey is GDAXFBLMWJQZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-15-13-2-1-3-14(13)19(9-11-22-10-8-18-15)16(21)12-4-6-17-7-5-12/h4-7,13-14H,1-3,8-11H2,(H,18,20).
What are the key properties of 1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one?
1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one has a molecular weight of 303.36 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridine-4-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one is sourced from PubChem (CID 156612103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).