1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride

C17H24Cl2N4O — CID 154907116

IUPAC1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride
SMILESCc1nc2ccc(CC(=O)N3C[C@H]4CC[C@@H](C3)C4N)cc2[nH]1.Cl.Cl
InChIInChI=1S/C17H22N4O.2ClH/c1-10-19-14-5-2-11(6-15(14)20-10)7-16(22)21-8-12-3-4-13(9-21)17(12)18;;/h2,5-6,12-13,17H,3-4,7-9,18H2,1H3,(H,19,20);2*1H/t12-,13+,17?;;
InChIKeyIFEJYSGTWTXRMF-JEZXGBANSA-N
MW371.31 g/mol
LogP2.45
Rot. Bonds2

About 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride

1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride (PubChem CID 154907116) has the molecular formula C17H24Cl2N4O and a molecular weight of 371.31 g/mol. Its IUPAC name is 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride
PubChem CID154907116
Molecular FormulaC17H24Cl2N4O
Molecular Weight371.31 g/mol
Exact Mass370.13
IUPAC Name1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride
SMILESCc1nc2ccc(CC(=O)N3C[C@H]4CC[C@@H](C3)C4N)cc2[nH]1.Cl.Cl
InChIInChI=1S/C17H22N4O.2ClH/c1-10-19-14-5-2-11(6-15(14)20-10)7-16(22)21-8-12-3-4-13(9-21)17(12)18;;/h2,5-6,12-13,17H,3-4,7-9,18H2,1H3,(H,19,20);2*1H/t12-,13+,17?;;
InChIKeyIFEJYSGTWTXRMF-JEZXGBANSA-N
XLogP2.45
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2,2-dimethyl-1-[4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]propan-1-one
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acetic acid;1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 154910051
7-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 50960317
(1S,2S,8S,11R,16S)-11-methyl-18-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
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1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride
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2-(4-fluorophenyl)-1-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride?
The IUPAC name of 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride (CID 154907116) is 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride.
What is the SMILES notation for 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride?
The canonical SMILES for 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride is Cc1nc2ccc(CC(=O)N3C[C@H]4CC[C@@H](C3)C4N)cc2[nH]1.Cl.Cl.
What is the InChIKey of 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride?
The InChIKey is IFEJYSGTWTXRMF-JEZXGBANSA-N. The full InChI is InChI=1S/C17H22N4O.2ClH/c1-10-19-14-5-2-11(6-15(14)20-10)7-16(22)21-8-12-3-4-13(9-21)17(12)18;;/h2,5-6,12-13,17H,3-4,7-9,18H2,1H3,(H,19,20);2*1H/t12-,13+,17?;;.
What are the key properties of 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride?
1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride has a molecular weight of 371.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride is sourced from PubChem (CID 154907116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).