1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone

C24H27N3O2 — CID 146040114

IUPAC1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
SMILESCc1nc2ccccc2n1CC(=O)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C24H27N3O2/c1-17-25-20-9-5-6-10-21(20)26(17)15-23(29)27-19-11-12-22(27)24(14-19,16-28)13-18-7-3-2-4-8-18/h2-10,19,22,28H,11-16H2,1H3/t19-,22+,24-/m0/s1
InChIKeyUDJXUWVRXPSDCW-KWOQKUFVSA-N
MW389.50 g/mol
LogP3.33
Rot. Bonds5

About 1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone

1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (PubChem CID 146040114) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
PubChem CID146040114
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
SMILESCc1nc2ccccc2n1CC(=O)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C24H27N3O2/c1-17-25-20-9-5-6-10-21(20)26(17)15-23(29)27-19-11-12-22(27)24(14-19,16-28)13-18-7-3-2-4-8-18/h2-10,19,22,28H,11-16H2,1H3/t19-,22+,24-/m0/s1
InChIKeyUDJXUWVRXPSDCW-KWOQKUFVSA-N
XLogP3.33
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
CID 164689154
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-propoxyethanone
CID 146046155
1-(2,6-dimethylpiperidin-1-yl)-2-(2-methylbenzimidazol-1-yl)ethanone
CID 73140279
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 146046130
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 146042483
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methoxyphenoxy)ethanone
CID 146044224
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 146043529
1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-4-phenoxybutan-1-one
CID 164694763
3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one
CID 146041650
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-thiophen-3-ylpropan-1-one
CID 146038475
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone
CID 146043439
5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4,6-dimethylpyran-2-one
CID 164691546

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (CID 146040114) is 1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is Cc1nc2ccccc2n1CC(=O)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2.
What is the InChIKey of 1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
The InChIKey is UDJXUWVRXPSDCW-KWOQKUFVSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-17-25-20-9-5-6-10-21(20)26(17)15-23(29)27-19-11-12-22(27)24(14-19,16-28)13-18-7-3-2-4-8-18/h2-10,19,22,28H,11-16H2,1H3/t19-,22+,24-/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone has a molecular weight of 389.50 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 146040114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).