[2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone

C24H37N3O2 — CID 123339088

IUPAC[2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone
SMILESO=C(C1CCC=CCCC1)N1CCCC1c1nc(C2CCCCCCCC2)no1
InChIInChI=1S/C24H37N3O2/c28-24(20-15-10-6-3-7-11-16-20)27-18-12-17-21(27)23-25-22(26-29-23)19-13-8-4-1-2-5-9-14-19/h3,6,19-21H,1-2,4-5,7-18H2
InChIKeyPHPQYOISVARQPH-UHFFFAOYSA-N
MW399.58 g/mol
LogP6.09
Rot. Bonds3

About [2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone

[2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone (PubChem CID 123339088) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is [2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone.

Molecular Properties

Compound Name[2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone
PubChem CID123339088
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name[2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone
SMILESO=C(C1CCC=CCCC1)N1CCCC1c1nc(C2CCCCCCCC2)no1
InChIInChI=1S/C24H37N3O2/c28-24(20-15-10-6-3-7-11-16-20)27-18-12-17-21(27)23-25-22(26-29-23)19-13-8-4-1-2-5-9-14-19/h3,6,19-21H,1-2,4-5,7-18H2
InChIKeyPHPQYOISVARQPH-UHFFFAOYSA-N
XLogP6.09
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cyclobutyl-[(3R)-3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 92548158
cyclohex-3-en-1-yl-[3-[5-[1-(cyclopropylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]azetidin-1-yl]methanone
CID 91921584
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 90564707
cyclopentyl-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 42765321
[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(furan-3-yl)methanone
CID 95110723
cyclohexyl-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 813131
cyclononyl-[(2S)-2-(5-cyclononyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methanone
CID 139318083
[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclohexylmethanone
CID 7347777
tert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
CID 123705436
4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 90564592
cyclobutyl-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95841655
2-[3-(azetidin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 69492114

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone?
The IUPAC name of [2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone (CID 123339088) is [2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone.
What is the SMILES notation for [2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone?
The canonical SMILES for [2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone is O=C(C1CCC=CCCC1)N1CCCC1c1nc(C2CCCCCCCC2)no1.
What is the InChIKey of [2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone?
The InChIKey is PHPQYOISVARQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O2/c28-24(20-15-10-6-3-7-11-16-20)27-18-12-17-21(27)23-25-22(26-29-23)19-13-8-4-1-2-5-9-14-19/h3,6,19-21H,1-2,4-5,7-18H2.
What are the key properties of [2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone?
[2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone has a molecular weight of 399.58 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone is sourced from PubChem (CID 123339088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).