2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid

C22H26N2O2 — CID 72858336

IUPAC2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C22H26N2O2/c25-22(26)21-9-5-4-8-19(21)15-24-14-18-10-11-20(24)16-23(13-18)12-17-6-2-1-3-7-17/h1-9,18,20H,10-16H2,(H,25,26)/t18-,20+/m0/s1
InChIKeyNMCOZMGYSMYAKY-AZUAARDMSA-N
MW350.46 g/mol
LogP3.48
Rot. Bonds5

About 2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid

2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid (PubChem CID 72858336) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid
PubChem CID72858336
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C22H26N2O2/c25-22(26)21-9-5-4-8-19(21)15-24-14-18-10-11-20(24)16-23(13-18)12-17-6-2-1-3-7-17/h1-9,18,20H,10-16H2,(H,25,26)/t18-,20+/m0/s1
InChIKeyNMCOZMGYSMYAKY-AZUAARDMSA-N
XLogP3.48
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid with MolForge

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Related Compounds

2-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid
CID 72850225
4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide
CID 133120937
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 72926829
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2-hydroxyphenyl)ethanone
CID 72871732
1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone
CID 141369346
(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72866424
(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72881218
(1S,5R)-3-benzyl-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72923876
(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72883178
(1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
CID 154900726

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid (CID 72858336) is 2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of 2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid?
The InChIKey is NMCOZMGYSMYAKY-AZUAARDMSA-N. The full InChI is InChI=1S/C22H26N2O2/c25-22(26)21-9-5-4-8-19(21)15-24-14-18-10-11-20(24)16-23(13-18)12-17-6-2-1-3-7-17/h1-9,18,20H,10-16H2,(H,25,26)/t18-,20+/m0/s1.
What are the key properties of 2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid?
2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid has a molecular weight of 350.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid is sourced from PubChem (CID 72858336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).