[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 6-methylpyridine-3-carboxylate

C17H17N3O2 — CID 96566910

IUPAC[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 6-methylpyridine-3-carboxylate
SMILESCc1ccc(C(=O)O[C@@H](C)c2nc3ccccc3n2C)cn1
InChIInChI=1S/C17H17N3O2/c1-11-8-9-13(10-18-11)17(21)22-12(2)16-19-14-6-4-5-7-15(14)20(16)3/h4-10,12H,1-3H3/t12-/m0/s1
InChIKeyQHLLHGYMRZAFKH-LBPRGKRZSA-N
MW295.34 g/mol
LogP3.19
Rot. Bonds3

About [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 6-methylpyridine-3-carboxylate

[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 6-methylpyridine-3-carboxylate (PubChem CID 96566910) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 6-methylpyridine-3-carboxylate
PubChem CID96566910
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 6-methylpyridine-3-carboxylate
SMILESCc1ccc(C(=O)O[C@@H](C)c2nc3ccccc3n2C)cn1
InChIInChI=1S/C17H17N3O2/c1-11-8-9-13(10-18-11)17(21)22-12(2)16-19-14-6-4-5-7-15(14)20(16)3/h4-10,12H,1-3H3/t12-/m0/s1
InChIKeyQHLLHGYMRZAFKH-LBPRGKRZSA-N
XLogP3.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 6-methylpyridine-3-carboxylate?
The IUPAC name of [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 6-methylpyridine-3-carboxylate (CID 96566910) is [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 6-methylpyridine-3-carboxylate.
What is the SMILES notation for [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 6-methylpyridine-3-carboxylate?
The canonical SMILES for [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 6-methylpyridine-3-carboxylate is Cc1ccc(C(=O)O[C@@H](C)c2nc3ccccc3n2C)cn1.
What is the InChIKey of [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 6-methylpyridine-3-carboxylate?
The InChIKey is QHLLHGYMRZAFKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-11-8-9-13(10-18-11)17(21)22-12(2)16-19-14-6-4-5-7-15(14)20(16)3/h4-10,12H,1-3H3/t12-/m0/s1.
What are the key properties of [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 6-methylpyridine-3-carboxylate?
[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 6-methylpyridine-3-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 6-methylpyridine-3-carboxylate is sourced from PubChem (CID 96566910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).