3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride

C23H31ClN2O4 — CID 163774785

IUPAC3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CCC1C(=O)CCC1=O)C2.Cl
InChIInChI=1S/C23H30N2O4.ClH/c1-29-23(16-5-2-4-15(12-16)22(24)28)17-6-3-7-18(23)14-25(13-17)11-10-19-20(26)8-9-21(19)27;/h2,4-5,12,17-19H,3,6-11,13-14H2,1H3,(H2,24,28);1H
InChIKeyLXJSHOYRVBBUDL-UHFFFAOYSA-N
MW434.96 g/mol
LogP2.72
Rot. Bonds6

About 3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride

3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride (PubChem CID 163774785) has the molecular formula C23H31ClN2O4 and a molecular weight of 434.96 g/mol. Its IUPAC name is 3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
PubChem CID163774785
Molecular FormulaC23H31ClN2O4
Molecular Weight434.96 g/mol
Exact Mass434.20
IUPAC Name3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CCC1C(=O)CCC1=O)C2.Cl
InChIInChI=1S/C23H30N2O4.ClH/c1-29-23(16-5-2-4-15(12-16)22(24)28)17-6-3-7-18(23)14-25(13-17)11-10-19-20(26)8-9-21(19)27;/h2,4-5,12,17-19H,3,6-11,13-14H2,1H3,(H2,24,28);1H
InChIKeyLXJSHOYRVBBUDL-UHFFFAOYSA-N
XLogP2.72
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.96
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The IUPAC name of 3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride (CID 163774785) is 3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride.
What is the SMILES notation for 3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The canonical SMILES for 3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride is COC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CCC1C(=O)CCC1=O)C2.Cl.
What is the InChIKey of 3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The InChIKey is LXJSHOYRVBBUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4.ClH/c1-29-23(16-5-2-4-15(12-16)22(24)28)17-6-3-7-18(23)14-25(13-17)11-10-19-20(26)8-9-21(19)27;/h2,4-5,12,17-19H,3,6-11,13-14H2,1H3,(H2,24,28);1H.
What are the key properties of 3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride has a molecular weight of 434.96 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride is sourced from PubChem (CID 163774785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).