5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

C19H26N2O3 — CID 123436555

IUPAC5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CN2CC3CCC2CC(N)C3)ccc2c1COC2=O
InChIInChI=1S/C19H26N2O3/c1-11-15(4-5-16-17(11)10-24-19(16)23)18(22)9-21-8-12-2-3-14(21)7-13(20)6-12/h4-5,12-14,18,22H,2-3,6-10,20H2,1H3
InChIKeyOKTCETAVEIOWEO-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.90
Rot. Bonds3

About 5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 123436555) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID123436555
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CN2CC3CCC2CC(N)C3)ccc2c1COC2=O
InChIInChI=1S/C19H26N2O3/c1-11-15(4-5-16-17(11)10-24-19(16)23)18(22)9-21-8-12-2-3-14(21)7-13(20)6-12/h4-5,12-14,18,22H,2-3,6-10,20H2,1H3
InChIKeyOKTCETAVEIOWEO-UHFFFAOYSA-N
XLogP1.90
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (CID 123436555) is 5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c(C(O)CN2CC3CCC2CC(N)C3)ccc2c1COC2=O.
What is the InChIKey of 5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is OKTCETAVEIOWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-11-15(4-5-16-17(11)10-24-19(16)23)18(22)9-21-8-12-2-3-14(21)7-13(20)6-12/h4-5,12-14,18,22H,2-3,6-10,20H2,1H3.
What are the key properties of 5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 330.43 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-amino-6-azabicyclo[3.2.2]nonan-6-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 123436555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).