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

C22H27N3O2 — CID 154567499

IUPAC[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1nccc(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)n1
InChIInChI=1S/C22H27N3O2/c1-15(2)20-23-11-10-18(24-20)21(27)25-17-8-9-19(25)22(13-17,14-26)12-16-6-4-3-5-7-16/h3-7,10-11,15,17,19,26H,8-9,12-14H2,1-2H3/t17-,19+,22-/m0/s1
InChIKeyRIKAIYHLPAPQGR-KPLVRAHFSA-N
MW365.48 g/mol
LogP3.20
Rot. Bonds5

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

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone (PubChem CID 154567499) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
PubChem CID154567499
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1nccc(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)n1
InChIInChI=1S/C22H27N3O2/c1-15(2)20-23-11-10-18(24-20)21(27)25-17-8-9-19(25)22(13-17,14-26)12-16-6-4-3-5-7-16/h3-7,10-11,15,17,19,26H,8-9,12-14H2,1-2H3/t17-,19+,22-/m0/s1
InChIKeyRIKAIYHLPAPQGR-KPLVRAHFSA-N
XLogP3.20
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone with MolForge

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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]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone (CID 154567499) is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The canonical SMILES for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone is CC(C)c1nccc(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)n1.
What is the InChIKey of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The InChIKey is RIKAIYHLPAPQGR-KPLVRAHFSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-15(2)20-23-11-10-18(24-20)21(27)25-17-8-9-19(25)22(13-17,14-26)12-16-6-4-3-5-7-16/h3-7,10-11,15,17,19,26H,8-9,12-14H2,1-2H3/t17-,19+,22-/m0/s1.
What are the key properties of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone has a molecular weight of 365.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]-(2-propan-2-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 154567499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).