[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate

C28H39N3O7 — CID 165145303

IUPAC[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate
SMILESCOCC1(COCc2ccc(NC(=O)OCC3(COC)C(=O)C4CCN3CC4)cc2)C(=O)C2CCN1CC2
InChIInChI=1S/C28H39N3O7/c1-35-16-27(24(32)21-7-11-30(27)12-8-21)18-37-15-20-3-5-23(6-4-20)29-26(34)38-19-28(17-36-2)25(33)22-9-13-31(28)14-10-22/h3-6,21-22H,7-19H2,1-2H3,(H,29,34)
InChIKeyHBQGSCNKFGQMEM-UHFFFAOYSA-N
MW529.63 g/mol
LogP2.11
Rot. Bonds11

About [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate

[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate (PubChem CID 165145303) has the molecular formula C28H39N3O7 and a molecular weight of 529.63 g/mol. Its IUPAC name is [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate.

Molecular Properties

Compound Name[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate
PubChem CID165145303
Molecular FormulaC28H39N3O7
Molecular Weight529.63 g/mol
Exact Mass529.28
IUPAC Name[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate
SMILESCOCC1(COCc2ccc(NC(=O)OCC3(COC)C(=O)C4CCN3CC4)cc2)C(=O)C2CCN1CC2
InChIInChI=1S/C28H39N3O7/c1-35-16-27(24(32)21-7-11-30(27)12-8-21)18-37-15-20-3-5-23(6-4-20)29-26(34)38-19-28(17-36-2)25(33)22-9-13-31(28)14-10-22/h3-6,21-22H,7-19H2,1-2H3,(H,29,34)
InChIKeyHBQGSCNKFGQMEM-UHFFFAOYSA-N
XLogP2.11
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate with MolForge

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Related Compounds

[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamic acid
CID 166693762
[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate
CID 175799342
Tert-butyl 2-[4-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]morpholine-4-carboxylate
CID 166412694

Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate?
The IUPAC name of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate (CID 165145303) is [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate.
What is the SMILES notation for [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate?
The canonical SMILES for [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate is COCC1(COCc2ccc(NC(=O)OCC3(COC)C(=O)C4CCN3CC4)cc2)C(=O)C2CCN1CC2.
What is the InChIKey of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate?
The InChIKey is HBQGSCNKFGQMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O7/c1-35-16-27(24(32)21-7-11-30(27)12-8-21)18-37-15-20-3-5-23(6-4-20)29-26(34)38-19-28(17-36-2)25(33)22-9-13-31(28)14-10-22/h3-6,21-22H,7-19H2,1-2H3,(H,29,34).
What are the key properties of [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate?
[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate has a molecular weight of 529.63 g/mol, XLogP of 2.11, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate is sourced from PubChem (CID 165145303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).