(1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one

C22H21NO5 — CID 7077442

IUPAC(1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@H]2CCC[C@@H]1[C@H](c1ccc3c(c1)OCO3)N[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21NO5/c24-22-14-2-1-3-15(22)21(13-5-7-17-19(9-13)28-11-26-17)23-20(14)12-4-6-16-18(8-12)27-10-25-16/h4-9,14-15,20-21,23H,1-3,10-11H2/t14-,15+,20-,21-/m0/s1
InChIKeySUOGCSHCUPAGNZ-YQMDMEMYSA-N
MW379.41 g/mol
LogP3.52
Rot. Bonds2

About (1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one

(1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one (PubChem CID 7077442) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
PubChem CID7077442
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@H]2CCC[C@@H]1[C@H](c1ccc3c(c1)OCO3)N[C@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21NO5/c24-22-14-2-1-3-15(22)21(13-5-7-17-19(9-13)28-11-26-17)23-20(14)12-4-6-16-18(8-12)27-10-25-16/h4-9,14-15,20-21,23H,1-3,10-11H2/t14-,15+,20-,21-/m0/s1
InChIKeySUOGCSHCUPAGNZ-YQMDMEMYSA-N
XLogP3.52
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one with MolForge

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Related Compounds

(1S,2S,4S,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 100824865
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797
sodium (2S,3S)-3-(1,3-benzodioxol-5-yl)aziridine-2-carboxylate
CID 23681384
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
4-amino-5-(1,3-benzodioxol-5-yl)-1,5-dihydroimidazol-2-one
CID 79962095
(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one
CID 749249
(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
(4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 95450321
(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 66519216
3-(1,3-benzodioxol-5-yl)piperidine
CID 66727486
(4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene
CID 51704096
5-(oxolan-2-yl)-1,3-benzodioxole
CID 10035471

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one (CID 7077442) is (1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one is O=C1[C@H]2CCC[C@@H]1[C@H](c1ccc3c(c1)OCO3)N[C@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of (1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is SUOGCSHCUPAGNZ-YQMDMEMYSA-N. The full InChI is InChI=1S/C22H21NO5/c24-22-14-2-1-3-15(22)21(13-5-7-17-19(9-13)28-11-26-17)23-20(14)12-4-6-16-18(8-12)27-10-25-16/h4-9,14-15,20-21,23H,1-3,10-11H2/t14-,15+,20-,21-/m0/s1.
What are the key properties of (1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one?
(1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 379.41 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 7077442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).