[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone

C24H25N3O2 — CID 164693903

IUPAC[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncc[nH]1)N1[C@@H]2CC[C@H]1[C@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C24H25N3O2/c28-16-24(14-17-6-2-1-3-7-17)15-18-10-11-21(24)27(18)23(29)20-9-5-4-8-19(20)22-25-12-13-26-22/h1-9,12-13,18,21,28H,10-11,14-16H2,(H,25,26)/t18-,21+,24-/m1/s1
InChIKeyIHLAQFYLRCJYES-UTSGNWPNSA-N
MW387.48 g/mol
LogP3.67
Rot. Bonds5

About [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone

[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone (PubChem CID 164693903) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
PubChem CID164693903
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncc[nH]1)N1[C@@H]2CC[C@H]1[C@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C24H25N3O2/c28-16-24(14-17-6-2-1-3-7-17)15-18-10-11-21(24)27(18)23(29)20-9-5-4-8-19(20)22-25-12-13-26-22/h1-9,12-13,18,21,28H,10-11,14-16H2,(H,25,26)/t18-,21+,24-/m1/s1
InChIKeyIHLAQFYLRCJYES-UTSGNWPNSA-N
XLogP3.67
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The IUPAC name of [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone (CID 164693903) is [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone is O=C(c1ccccc1-c1ncc[nH]1)N1[C@@H]2CC[C@H]1[C@](CO)(Cc1ccccc1)C2.
What is the InChIKey of [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The InChIKey is IHLAQFYLRCJYES-UTSGNWPNSA-N. The full InChI is InChI=1S/C24H25N3O2/c28-16-24(14-17-6-2-1-3-7-17)15-18-10-11-21(24)27(18)23(29)20-9-5-4-8-19(20)22-25-12-13-26-22/h1-9,12-13,18,21,28H,10-11,14-16H2,(H,25,26)/t18-,21+,24-/m1/s1.
What are the key properties of [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone has a molecular weight of 387.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone is sourced from PubChem (CID 164693903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).