3-[3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

C22H29N3O4 — CID 139383219

IUPAC3-[3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CCN1C(=O)CCC1=O)C2
InChIInChI=1S/C22H29N3O4/c1-29-22(16-5-2-4-15(12-16)21(23)28)17-6-3-7-18(22)14-24(13-17)10-11-25-19(26)8-9-20(25)27/h2,4-5,12,17-18H,3,6-11,13-14H2,1H3,(H2,23,28)
InChIKeyWXVURIWJVASPFF-UHFFFAOYSA-N
MW399.49 g/mol
LogP1.51
Rot. Bonds6

About 3-[3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

3-[3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (PubChem CID 139383219) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.

Molecular Properties

Compound Name3-[3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
PubChem CID139383219
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name3-[3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CCN1C(=O)CCC1=O)C2
InChIInChI=1S/C22H29N3O4/c1-29-22(16-5-2-4-15(12-16)21(23)28)17-6-3-7-18(22)14-24(13-17)10-11-25-19(26)8-9-20(25)27/h2,4-5,12,17-18H,3,6-11,13-14H2,1H3,(H2,23,28)
InChIKeyWXVURIWJVASPFF-UHFFFAOYSA-N
XLogP1.51
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The IUPAC name of 3-[3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (CID 139383219) is 3-[3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.
What is the SMILES notation for 3-[3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The canonical SMILES for 3-[3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is COC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CCN1C(=O)CCC1=O)C2.
What is the InChIKey of 3-[3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The InChIKey is WXVURIWJVASPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-29-22(16-5-2-4-15(12-16)21(23)28)17-6-3-7-18(22)14-24(13-17)10-11-25-19(26)8-9-20(25)27/h2,4-5,12,17-18H,3,6-11,13-14H2,1H3,(H2,23,28).
What are the key properties of 3-[3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
3-[3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide has a molecular weight of 399.49 g/mol, XLogP of 1.51, 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-dioxopyrrolidin-1-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is sourced from PubChem (CID 139383219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).