2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one

C21H30N2O3 — CID 12758294

IUPAC2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1CC1(CC2C(=O)C3CCN2CC3)CCCC1=O
InChIInChI=1S/C21H30N2O3/c24-18-2-1-7-21(18,12-16-19(25)14-3-8-22(16)9-4-14)13-17-20(26)15-5-10-23(17)11-6-15/h14-17H,1-13H2
InChIKeyWWASCMWZAKAGHX-UHFFFAOYSA-N
MW358.48 g/mol
LogP1.83
Rot. Bonds4

About 2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one

2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 12758294) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID12758294
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1CC1(CC2C(=O)C3CCN2CC3)CCCC1=O
InChIInChI=1S/C21H30N2O3/c24-18-2-1-7-21(18,12-16-19(25)14-3-8-22(16)9-4-14)13-17-20(26)15-5-10-23(17)11-6-15/h14-17H,1-13H2
InChIKeyWWASCMWZAKAGHX-UHFFFAOYSA-N
XLogP1.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one (CID 12758294) is 2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one is O=C1C2CCN(CC2)C1CC1(CC2C(=O)C3CCN2CC3)CCCC1=O.
What is the InChIKey of 2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is WWASCMWZAKAGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-18-2-1-7-21(18,12-16-19(25)14-3-8-22(16)9-4-14)13-17-20(26)15-5-10-23(17)11-6-15/h14-17H,1-13H2.
What are the key properties of 2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one?
2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 358.48 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-1-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopentyl]methyl]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 12758294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).