2-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one

C22H28N2O2 — CID 165424860

About 2-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one

2-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one (PubChem CID 165424860) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one.

Molecular Properties

• Compound Name: 2-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
• PubChem CID: 165424860
• Molecular Formula: C22H28N2O2
• Molecular Weight: 352.48 g/mol
• Exact Mass: 352.22
• IUPAC Name: 2-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
• SMILES: Cc1c[nH]c(CN2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)c(C)c1=O
• InChI: InChI=1S/C22H28N2O2/c1-15-12-23-19(16(2)21(15)26)13-24-18-8-9-20(24)22(11-18,14-25)10-17-6-4-3-5-7-17/h3-7,12,18,20,25H,8-11,13-14H2,1-2H3,(H,23,26)/t18-,20+,22-/m1/s1
• InChIKey: QVQPSJXCRRFKNZ-KAGYGMCKSA-N
• XLogP: 2.95
• TPSA: 56.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.48
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?

The IUPAC name of 2-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one (CID 165424860) is 2-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one.

What is the SMILES notation for 2-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?

The canonical SMILES for 2-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one is Cc1c[nH]c(CN2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)c(C)c1=O.

What is the InChIKey of 2-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?

The InChIKey is QVQPSJXCRRFKNZ-KAGYGMCKSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-15-12-23-19(16(2)21(15)26)13-24-18-8-9-20(24)22(11-18,14-25)10-17-6-4-3-5-7-17/h3-7,12,18,20,25H,8-11,13-14H2,1-2H3,(H,23,26)/t18-,20+,22-/m1/s1.

What are the key properties of 2-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?

2-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one has a molecular weight of 352.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 165424860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).