[(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol

C20H27N3O — CID 165422531

IUPAC[(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCCn1ccc(CN2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)n1
InChIInChI=1S/C20H27N3O/c1-2-22-11-10-17(21-22)14-23-18-8-9-19(23)20(13-18,15-24)12-16-6-4-3-5-7-16/h3-7,10-11,18-19,24H,2,8-9,12-15H2,1H3/t18-,19+,20-/m1/s1
InChIKeyBSOXJNARMNCBJA-HSALFYBXSA-N
MW325.46 g/mol
LogP2.86
Rot. Bonds6

About [(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol

[(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol (PubChem CID 165422531) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is [(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol
PubChem CID165422531
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name[(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCCn1ccc(CN2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)n1
InChIInChI=1S/C20H27N3O/c1-2-22-11-10-17(21-22)14-23-18-8-9-19(23)20(13-18,15-24)12-16-6-4-3-5-7-16/h3-7,10-11,18-19,24H,2,8-9,12-15H2,1H3/t18-,19+,20-/m1/s1
InChIKeyBSOXJNARMNCBJA-HSALFYBXSA-N
XLogP2.86
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The IUPAC name of [(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol (CID 165422531) is [(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol.
What is the SMILES notation for [(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The canonical SMILES for [(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol is CCn1ccc(CN2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)n1.
What is the InChIKey of [(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The InChIKey is BSOXJNARMNCBJA-HSALFYBXSA-N. The full InChI is InChI=1S/C20H27N3O/c1-2-22-11-10-17(21-22)14-23-18-8-9-19(23)20(13-18,15-24)12-16-6-4-3-5-7-16/h3-7,10-11,18-19,24H,2,8-9,12-15H2,1H3/t18-,19+,20-/m1/s1.
What are the key properties of [(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
[(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol has a molecular weight of 325.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol is sourced from PubChem (CID 165422531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).