5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one

C22H25NO4 — CID 164691546

IUPAC5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one
SMILESCc1cc(=O)oc(C)c1C(=O)N1[C@@H]2CC[C@H]1[C@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C22H25NO4/c1-14-10-19(25)27-15(2)20(14)21(26)23-17-8-9-18(23)22(12-17,13-24)11-16-6-4-3-5-7-16/h3-7,10,17-18,24H,8-9,11-13H2,1-2H3/t17-,18+,22-/m1/s1
InChIKeyVIMWFKCWLGNWNC-KGVIQGDOSA-N
MW367.45 g/mol
LogP2.85
Rot. Bonds4

About 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one

5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one (PubChem CID 164691546) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one.

Molecular Properties

Compound Name5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one
PubChem CID164691546
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one
SMILESCc1cc(=O)oc(C)c1C(=O)N1[C@@H]2CC[C@H]1[C@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C22H25NO4/c1-14-10-19(25)27-15(2)20(14)21(26)23-17-8-9-18(23)22(12-17,13-24)11-16-6-4-3-5-7-16/h3-7,10,17-18,24H,8-9,11-13H2,1-2H3/t17-,18+,22-/m1/s1
InChIKeyVIMWFKCWLGNWNC-KGVIQGDOSA-N
XLogP2.85
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one?
The IUPAC name of 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one (CID 164691546) is 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one.
What is the SMILES notation for 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one?
The canonical SMILES for 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one is Cc1cc(=O)oc(C)c1C(=O)N1[C@@H]2CC[C@H]1[C@](CO)(Cc1ccccc1)C2.
What is the InChIKey of 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one?
The InChIKey is VIMWFKCWLGNWNC-KGVIQGDOSA-N. The full InChI is InChI=1S/C22H25NO4/c1-14-10-19(25)27-15(2)20(14)21(26)23-17-8-9-18(23)22(12-17,13-24)11-16-6-4-3-5-7-16/h3-7,10,17-18,24H,8-9,11-13H2,1-2H3/t17-,18+,22-/m1/s1.
What are the key properties of 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one?
5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one has a molecular weight of 367.45 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one is sourced from PubChem (CID 164691546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).