3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate

C17H22N6O3 — CID 45227664

IUPAC3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate
SMILESO=C(C[n+]1cc([O-])on1)N1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H22N6O3/c24-15(11-23-12-16(25)26-20-23)22-9-4-14(10-22)13-2-7-21(8-3-13)17-18-5-1-6-19-17/h1,5-6,12-14H,2-4,7-11H2
InChIKeyHQHCCDNLHDJCRL-UHFFFAOYSA-N
MW358.40 g/mol
LogP-0.41
Rot. Bonds4

About 3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate

3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate (PubChem CID 45227664) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate
PubChem CID45227664
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate
SMILESO=C(C[n+]1cc([O-])on1)N1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H22N6O3/c24-15(11-23-12-16(25)26-20-23)22-9-4-14(10-22)13-2-7-21(8-3-13)17-18-5-1-6-19-17/h1,5-6,12-14H,2-4,7-11H2
InChIKeyHQHCCDNLHDJCRL-UHFFFAOYSA-N
XLogP-0.41
TPSA102.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 45173925
1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 171153216
(2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 56912476
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone
CID 97402596
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
[(3aS,8aR)-6-pyrimidin-2-yl-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
CID 155878288
2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 154340043
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone
CID 94519611
3-(1-pyrimidin-2-ylpiperidin-4-yl)propanoic acid
CID 62216311
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone
CID 97402600
[(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone
CID 124794019
2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine
CID 26392023

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate (CID 45227664) is 3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate is O=C(C[n+]1cc([O-])on1)N1CCC(C2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of 3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate?
The InChIKey is HQHCCDNLHDJCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c24-15(11-23-12-16(25)26-20-23)22-9-4-14(10-22)13-2-7-21(8-3-13)17-18-5-1-6-19-17/h1,5-6,12-14H,2-4,7-11H2.
What are the key properties of 3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate?
3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate has a molecular weight of 358.40 g/mol, XLogP of -0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 45227664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).