3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one

C22H26N2O3 — CID 146041650

IUPAC3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one
SMILESCc1ccc(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)c(=O)n1C
InChIInChI=1S/C22H26N2O3/c1-15-8-10-18(20(26)23(15)2)21(27)24-17-9-11-19(24)22(13-17,14-25)12-16-6-4-3-5-7-16/h3-8,10,17,19,25H,9,11-14H2,1-2H3/t17-,19+,22-/m0/s1
InChIKeyXYIFZPUHVGUQNX-KPLVRAHFSA-N
MW366.46 g/mol
LogP2.29
Rot. Bonds4

About 3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one

3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one (PubChem CID 146041650) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one
PubChem CID146041650
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one
SMILESCc1ccc(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)c(=O)n1C
InChIInChI=1S/C22H26N2O3/c1-15-8-10-18(20(26)23(15)2)21(27)24-17-9-11-19(24)22(13-17,14-25)12-16-6-4-3-5-7-16/h3-8,10,17,19,25H,9,11-14H2,1-2H3/t17-,19+,22-/m0/s1
InChIKeyXYIFZPUHVGUQNX-KPLVRAHFSA-N
XLogP2.29
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one?
The IUPAC name of 3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one (CID 146041650) is 3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one.
What is the SMILES notation for 3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one?
The canonical SMILES for 3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one is Cc1ccc(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)c(=O)n1C.
What is the InChIKey of 3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one?
The InChIKey is XYIFZPUHVGUQNX-KPLVRAHFSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15-8-10-18(20(26)23(15)2)21(27)24-17-9-11-19(24)22(13-17,14-25)12-16-6-4-3-5-7-16/h3-8,10,17,19,25H,9,11-14H2,1-2H3/t17-,19+,22-/m0/s1.
What are the key properties of 3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one?
3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one has a molecular weight of 366.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one is sourced from PubChem (CID 146041650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).