1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one

C20H26N4O5 — CID 164695043

IUPAC1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESO=C(CCCc1nc(-c2ccncc2)no1)N1CCC2(CC1)C[C@@H](O)[C@@H](O)CO2
InChIInChI=1S/C20H26N4O5/c25-15-12-20(28-13-16(15)26)6-10-24(11-7-20)18(27)3-1-2-17-22-19(23-29-17)14-4-8-21-9-5-14/h4-5,8-9,15-16,25-26H,1-3,6-7,10-13H2/t15-,16+/m1/s1
InChIKeyRAPDLNUMMMGWBO-CVEARBPZSA-N
MW402.45 g/mol
LogP0.96
Rot. Bonds5

About 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one

1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 164695043) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID164695043
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESO=C(CCCc1nc(-c2ccncc2)no1)N1CCC2(CC1)C[C@@H](O)[C@@H](O)CO2
InChIInChI=1S/C20H26N4O5/c25-15-12-20(28-13-16(15)26)6-10-24(11-7-20)18(27)3-1-2-17-22-19(23-29-17)14-4-8-21-9-5-14/h4-5,8-9,15-16,25-26H,1-3,6-7,10-13H2/t15-,16+/m1/s1
InChIKeyRAPDLNUMMMGWBO-CVEARBPZSA-N
XLogP0.96
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

8-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 118773150
1-(2-oxa-9-azaspiro[4.5]decan-9-yl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 72907067
1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 164699921
1-[(3S)-3-ethylmorpholin-4-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 70768575
1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 146044549
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
CID 119400800
1-(4-aminopiperidin-1-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119373593
1-(4-aminopiperidin-1-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119375212
1-[3-(hydroxymethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110886801
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560523
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]piperidine-4-carboxamide
CID 46429860
1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 39428061

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 164695043) is 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one is O=C(CCCc1nc(-c2ccncc2)no1)N1CCC2(CC1)C[C@@H](O)[C@@H](O)CO2.
What is the InChIKey of 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is RAPDLNUMMMGWBO-CVEARBPZSA-N. The full InChI is InChI=1S/C20H26N4O5/c25-15-12-20(28-13-16(15)26)6-10-24(11-7-20)18(27)3-1-2-17-22-19(23-29-17)14-4-8-21-9-5-14/h4-5,8-9,15-16,25-26H,1-3,6-7,10-13H2/t15-,16+/m1/s1.
What are the key properties of 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 402.45 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 164695043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).