5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

C19H25N2O3+ — CID 123468392

IUPAC5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2C3CCC2C2CCC3[NH2+]2)ccc2c1COC2=O
InChIInChI=1S/C19H24N2O3/c1-10-11(2-3-12-13(10)9-24-19(12)23)18(22)8-21-16-6-7-17(21)15-5-4-14(16)20-15/h2-3,14-18,20,22H,4-9H2,1H3/p+1/t14?,15?,16?,17?,18-/m0/s1
InChIKeySUPUWDVUWMBFBE-AFKOEOOISA-O
MW329.42 g/mol
LogP0.64
Rot. Bonds3

About 5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 123468392) has the molecular formula C19H25N2O3+ and a molecular weight of 329.42 g/mol. Its IUPAC name is 5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID123468392
Molecular FormulaC19H25N2O3+
Molecular Weight329.42 g/mol
Exact Mass329.19
IUPAC Name5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2C3CCC2C2CCC3[NH2+]2)ccc2c1COC2=O
InChIInChI=1S/C19H24N2O3/c1-10-11(2-3-12-13(10)9-24-19(12)23)18(22)8-21-16-6-7-17(21)15-5-4-14(16)20-15/h2-3,14-18,20,22H,4-9H2,1H3/p+1/t14?,15?,16?,17?,18-/m0/s1
InChIKeySUPUWDVUWMBFBE-AFKOEOOISA-O
XLogP0.64
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one with MolForge

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Related Compounds

5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 86730581
5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568694
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
5-[1-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 134261037
[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylazanium chloride
CID 158872913
5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 123436555
(5R)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one
CID 72950411
[1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]cyclobutyl]azanium
CID 140694642
8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-3'-one
CID 121315820
5-[(1R,2S)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409020
5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409017

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (CID 123468392) is 5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2C3CCC2C2CCC3[NH2+]2)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is SUPUWDVUWMBFBE-AFKOEOOISA-O. The full InChI is InChI=1S/C19H24N2O3/c1-10-11(2-3-12-13(10)9-24-19(12)23)18(22)8-21-16-6-7-17(21)15-5-4-14(16)20-15/h2-3,14-18,20,22H,4-9H2,1H3/p+1/t14?,15?,16?,17?,18-/m0/s1.
What are the key properties of 5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 329.42 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-(9-aza-10-azoniatricyclo[4.2.1.12,5]decan-9-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 123468392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).