(6S)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

C18H30N4O3 — CID 95870181

IUPAC(6S)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCc1nc(CN2CCC[C@]3(CCC(=O)N(CCCOC)C3)C2)no1
InChIInChI=1S/C18H30N4O3/c1-3-16-19-15(20-25-16)12-21-9-4-7-18(13-21)8-6-17(23)22(14-18)10-5-11-24-2/h3-14H2,1-2H3/t18-/m0/s1
InChIKeyROOIUOKUSMWJPP-SFHVURJKSA-N
MW350.46 g/mol
LogP1.87
Rot. Bonds7

About (6S)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 95870181) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is (6S)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID95870181
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name(6S)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCc1nc(CN2CCC[C@]3(CCC(=O)N(CCCOC)C3)C2)no1
InChIInChI=1S/C18H30N4O3/c1-3-16-19-15(20-25-16)12-21-9-4-7-18(13-21)8-6-17(23)22(14-18)10-5-11-24-2/h3-14H2,1-2H3/t18-/m0/s1
InChIKeyROOIUOKUSMWJPP-SFHVURJKSA-N
XLogP1.87
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R)-8-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95868324
(6S)-8-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95868323
8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70788480
2-(2-methoxyethyl)-8-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70774935
8-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70736760
(6S)-2-(2-methoxyethyl)-8-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97116269
(6S)-2-(3-methoxypropyl)-8-[(4-methylthiadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 95862033
(6R)-2-(3-methoxypropyl)-8-[2-(3-methylpyrazol-1-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 95895959
8-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-propan-2-yl-2,8-diazaspiro[5.5]undecan-3-one
CID 70769304
(6R)-2-(3-methoxypropyl)-8-pyrimidin-2-yl-2,8-diazaspiro[5.5]undecan-3-one
CID 95867371
(6S)-2-(2-methoxyethyl)-8-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 96576917
2-(3-methoxypropyl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70749883

Frequently Asked Questions

What is the IUPAC name of (6S)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 95870181) is (6S)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one is CCc1nc(CN2CCC[C@]3(CCC(=O)N(CCCOC)C3)C2)no1.
What is the InChIKey of (6S)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is ROOIUOKUSMWJPP-SFHVURJKSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-3-16-19-15(20-25-16)12-21-9-4-7-18(13-21)8-6-17(23)22(14-18)10-5-11-24-2/h3-14H2,1-2H3/t18-/m0/s1.
What are the key properties of (6S)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 350.46 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 95870181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).