8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C22H27N3O4 — CID 172667084

IUPAC8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1cccc(OCC(=O)N2CCC3(CC2)CC(Cn2ccnc2)OC3=O)c1C
InChIInChI=1S/C22H27N3O4/c1-16-4-3-5-19(17(16)2)28-14-20(26)25-9-6-22(7-10-25)12-18(29-21(22)27)13-24-11-8-23-15-24/h3-5,8,11,15,18H,6-7,9-10,12-14H2,1-2H3
InChIKeyGAYPEOGOYVZERD-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.50
Rot. Bonds5

About 8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one

8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172667084) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172667084
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCc1cccc(OCC(=O)N2CCC3(CC2)CC(Cn2ccnc2)OC3=O)c1C
InChIInChI=1S/C22H27N3O4/c1-16-4-3-5-19(17(16)2)28-14-20(26)25-9-6-22(7-10-25)12-18(29-21(22)27)13-24-11-8-23-15-24/h3-5,8,11,15,18H,6-7,9-10,12-14H2,1-2H3
InChIKeyGAYPEOGOYVZERD-UHFFFAOYSA-N
XLogP2.50
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one with MolForge

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Related Compounds

N-[2-[3-(imidazol-1-ylmethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]benzamide
CID 172656843
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CID 172671913
8-(furan-3-carbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 171911256
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CID 172667255
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CID 172669375
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
2-(2,3-dimethylphenoxy)-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55132312
1-(4-aminopiperidin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 82042517
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
3-(imidazol-1-ylmethyl)-8-(5-phenyl-1,2,4-oxadiazol-3-yl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 171915437
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CID 62045725

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172667084) is 8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1cccc(OCC(=O)N2CCC3(CC2)CC(Cn2ccnc2)OC3=O)c1C.
What is the InChIKey of 8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is GAYPEOGOYVZERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-16-4-3-5-19(17(16)2)28-14-20(26)25-9-6-22(7-10-25)12-18(29-21(22)27)13-24-11-8-23-15-24/h3-5,8,11,15,18H,6-7,9-10,12-14H2,1-2H3.
What are the key properties of 8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 397.48 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2,3-dimethylphenoxy)acetyl]-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172667084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).