4-hydroxy-2-methyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,9-diazaspiro[5.5]undecan-1-one

C22H28N4O4 — CID 171915730

IUPAC4-hydroxy-2-methyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1ccccc1-c1noc(CCC(=O)N2CCC3(CC2)CC(O)CN(C)C3=O)n1
InChIInChI=1S/C22H28N4O4/c1-15-5-3-4-6-17(15)20-23-18(30-24-20)7-8-19(28)26-11-9-22(10-12-26)13-16(27)14-25(2)21(22)29/h3-6,16,27H,7-14H2,1-2H3
InChIKeyRQEXPESTWOTOFO-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.81
Rot. Bonds4

About 4-hydroxy-2-methyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,9-diazaspiro[5.5]undecan-1-one

4-hydroxy-2-methyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 171915730) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name4-hydroxy-2-methyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID171915730
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name4-hydroxy-2-methyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1ccccc1-c1noc(CCC(=O)N2CCC3(CC2)CC(O)CN(C)C3=O)n1
InChIInChI=1S/C22H28N4O4/c1-15-5-3-4-6-17(15)20-23-18(30-24-20)7-8-19(28)26-11-9-22(10-12-26)13-16(27)14-25(2)21(22)29/h3-6,16,27H,7-14H2,1-2H3
InChIKeyRQEXPESTWOTOFO-UHFFFAOYSA-N
XLogP1.81
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 3747520
1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 90641913
1-(4-methylpiperidin-1-yl)-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 100761827
3-[(dimethylamino)methyl]-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172670585
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]acetamide
CID 110427087
1-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 164696676
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 5130333
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylpropan-1-one
CID 3721998
3-(2,5-dimethoxyphenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 37091333
3-methyl-8-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 46978257
methyl 2-[3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate
CID 56568035
N-(2-ethylphenyl)-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100758721

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 4-hydroxy-2-methyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 171915730) is 4-hydroxy-2-methyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 4-hydroxy-2-methyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 4-hydroxy-2-methyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,9-diazaspiro[5.5]undecan-1-one is Cc1ccccc1-c1noc(CCC(=O)N2CCC3(CC2)CC(O)CN(C)C3=O)n1.
What is the InChIKey of 4-hydroxy-2-methyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is RQEXPESTWOTOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15-5-3-4-6-17(15)20-23-18(30-24-20)7-8-19(28)26-11-9-22(10-12-26)13-16(27)14-25(2)21(22)29/h3-6,16,27H,7-14H2,1-2H3.
What are the key properties of 4-hydroxy-2-methyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,9-diazaspiro[5.5]undecan-1-one?
4-hydroxy-2-methyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 412.49 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 171915730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).