9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

C18H28N4O3 — CID 97125710

IUPAC9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nonc1CN1CCC2(CCC(=O)N(C[C@@H]3CCCO3)C2)CC1
InChIInChI=1S/C18H28N4O3/c1-14-16(20-25-19-14)12-21-8-6-18(7-9-21)5-4-17(23)22(13-18)11-15-3-2-10-24-15/h15H,2-13H2,1H3/t15-/m0/s1
InChIKeyXUGMYIUTKKQJGJ-HNNXBMFYSA-N
MW348.45 g/mol
LogP1.76
Rot. Bonds4

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

9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97125710) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97125710
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nonc1CN1CCC2(CCC(=O)N(C[C@@H]3CCCO3)C2)CC1
InChIInChI=1S/C18H28N4O3/c1-14-16(20-25-19-14)12-21-8-6-18(7-9-21)5-4-17(23)22(13-18)11-15-3-2-10-24-15/h15H,2-13H2,1H3/t15-/m0/s1
InChIKeyXUGMYIUTKKQJGJ-HNNXBMFYSA-N
XLogP1.76
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2R)-oxolan-2-yl]methyl]-9-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97198032
9-(3-methylpyrazin-2-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97139206
9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72918622
9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97131912
9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97132816
9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97129189
9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72891706
2-[[(2R)-oxolan-2-yl]methyl]-9-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97127207
9-(3-hydroxy-4-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97121278
9-[2-(4-methoxyphenoxy)ethyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97141984
9-(5-methylpyridine-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97121852
9-(5-fluoropyrimidin-2-yl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97114635

Frequently Asked Questions

What is the IUPAC name of 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97125710) is 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is Cc1nonc1CN1CCC2(CCC(=O)N(C[C@@H]3CCCO3)C2)CC1.
What is the InChIKey of 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is XUGMYIUTKKQJGJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-14-16(20-25-19-14)12-21-8-6-18(7-9-21)5-4-17(23)22(13-18)11-15-3-2-10-24-15/h15H,2-13H2,1H3/t15-/m0/s1.
What are the key properties of 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 348.45 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97125710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).