[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone

C26H32N2O2 — CID 146038833

IUPAC[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCCC2)cc1)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C26H32N2O2/c29-19-26(17-20-7-3-1-4-8-20)18-23-13-14-24(26)28(23)25(30)21-9-11-22(12-10-21)27-15-5-2-6-16-27/h1,3-4,7-12,23-24,29H,2,5-6,13-19H2/t23-,24+,26-/m0/s1
InChIKeyYPGTWLSZPNXCLO-GSLIJJQTSA-N
MW404.55 g/mol
LogP4.28
Rot. Bonds5

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

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone (PubChem CID 146038833) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone
PubChem CID146038833
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCCC2)cc1)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C26H32N2O2/c29-19-26(17-20-7-3-1-4-8-20)18-23-13-14-24(26)28(23)25(30)21-9-11-22(12-10-21)27-15-5-2-6-16-27/h1,3-4,7-12,23-24,29H,2,5-6,13-19H2/t23-,24+,26-/m0/s1
InChIKeyYPGTWLSZPNXCLO-GSLIJJQTSA-N
XLogP4.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone?
The IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone (CID 146038833) is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone is O=C(c1ccc(N2CCCCC2)cc1)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2.
What is the InChIKey of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone?
The InChIKey is YPGTWLSZPNXCLO-GSLIJJQTSA-N. The full InChI is InChI=1S/C26H32N2O2/c29-19-26(17-20-7-3-1-4-8-20)18-23-13-14-24(26)28(23)25(30)21-9-11-22(12-10-21)27-15-5-2-6-16-27/h1,3-4,7-12,23-24,29H,2,5-6,13-19H2/t23-,24+,26-/m0/s1.
What are the key properties of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone?
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone has a molecular weight of 404.55 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 146038833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).