1-(1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-azaspiro[3.5]nonan-3-one

C21H21NO4 — CID 156612677

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-azaspiro[3.5]nonan-3-one
SMILESO=C1N(c2ccccc2O)C(c2ccc3c(c2)OCO3)C12CCCCC2
InChIInChI=1S/C21H21NO4/c23-16-7-3-2-6-15(16)22-19(21(20(22)24)10-4-1-5-11-21)14-8-9-17-18(12-14)26-13-25-17/h2-3,6-9,12,19,23H,1,4-5,10-11,13H2
InChIKeyAEDPUWYEADEMJY-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.16
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-azaspiro[3.5]nonan-3-one

1-(1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-azaspiro[3.5]nonan-3-one (PubChem CID 156612677) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-azaspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-azaspiro[3.5]nonan-3-one
PubChem CID156612677
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-azaspiro[3.5]nonan-3-one
SMILESO=C1N(c2ccccc2O)C(c2ccc3c(c2)OCO3)C12CCCCC2
InChIInChI=1S/C21H21NO4/c23-16-7-3-2-6-15(16)22-19(21(20(22)24)10-4-1-5-11-21)14-8-9-17-18(12-14)26-13-25-17/h2-3,6-9,12,19,23H,1,4-5,10-11,13H2
InChIKeyAEDPUWYEADEMJY-UHFFFAOYSA-N
XLogP4.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638470
(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 6540066
4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one
CID 18961179
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate
CID 59879641
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1-thiophen-2-ylcyclopentyl)methanone
CID 100719123
(4R)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one;(4S)-4-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-3,4-dihydrochromen-2-one
CID 160618933
3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 57131096
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314607
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625769
(2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-hydroxy-2H-furan-5-one
CID 723635

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-azaspiro[3.5]nonan-3-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-azaspiro[3.5]nonan-3-one (CID 156612677) is 1-(1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-azaspiro[3.5]nonan-3-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-azaspiro[3.5]nonan-3-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-azaspiro[3.5]nonan-3-one is O=C1N(c2ccccc2O)C(c2ccc3c(c2)OCO3)C12CCCCC2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-azaspiro[3.5]nonan-3-one?
The InChIKey is AEDPUWYEADEMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c23-16-7-3-2-6-15(16)22-19(21(20(22)24)10-4-1-5-11-21)14-8-9-17-18(12-14)26-13-25-17/h2-3,6-9,12,19,23H,1,4-5,10-11,13H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-azaspiro[3.5]nonan-3-one?
1-(1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-azaspiro[3.5]nonan-3-one has a molecular weight of 351.40 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)-2-azaspiro[3.5]nonan-3-one is sourced from PubChem (CID 156612677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).