acetic acid;3-[[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane

C24H33N3O7 — CID 171321641

IUPACacetic acid;3-[[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane
SMILESCC(=O)O.CC(=O)O.Cc1cc2c(cc1-c1nccn1CC1CC3(CCNCC3)CO1)OCO2
InChIInChI=1S/C20H25N3O3.2C2H4O2/c1-14-8-17-18(26-13-25-17)9-16(14)19-22-6-7-23(19)11-15-10-20(12-24-15)2-4-21-5-3-20;2*1-2(3)4/h6-9,15,21H,2-5,10-13H2,1H3;2*1H3,(H,3,4)
InChIKeyCGUNFGGNEOLBOD-UHFFFAOYSA-N
MW475.54 g/mol
LogP2.93
Rot. Bonds3

About acetic acid;3-[[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane

acetic acid;3-[[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane (PubChem CID 171321641) has the molecular formula C24H33N3O7 and a molecular weight of 475.54 g/mol. Its IUPAC name is acetic acid;3-[[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Nameacetic acid;3-[[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane
PubChem CID171321641
Molecular FormulaC24H33N3O7
Molecular Weight475.54 g/mol
Exact Mass475.23
IUPAC Nameacetic acid;3-[[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane
SMILESCC(=O)O.CC(=O)O.Cc1cc2c(cc1-c1nccn1CC1CC3(CCNCC3)CO1)OCO2
InChIInChI=1S/C20H25N3O3.2C2H4O2/c1-14-8-17-18(26-13-25-17)9-16(14)19-22-6-7-23(19)11-15-10-20(12-24-15)2-4-21-5-3-20;2*1-2(3)4/h6-9,15,21H,2-5,10-13H2,1H3;2*1H3,(H,3,4)
InChIKeyCGUNFGGNEOLBOD-UHFFFAOYSA-N
XLogP2.93
TPSA132.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of acetic acid;3-[[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane (CID 171321641) is acetic acid;3-[[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for acetic acid;3-[[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for acetic acid;3-[[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane is CC(=O)O.CC(=O)O.Cc1cc2c(cc1-c1nccn1CC1CC3(CCNCC3)CO1)OCO2.
What is the InChIKey of acetic acid;3-[[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is CGUNFGGNEOLBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.2C2H4O2/c1-14-8-17-18(26-13-25-17)9-16(14)19-22-6-7-23(19)11-15-10-20(12-24-15)2-4-21-5-3-20;2*1-2(3)4/h6-9,15,21H,2-5,10-13H2,1H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;3-[[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane?
acetic acid;3-[[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 475.54 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[[2-(6-methyl-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 171321641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).