[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C16H20N3O2+ — CID 44629521

IUPAC[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESC[NH+]1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ncccc13)C2
InChIInChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/p+1/t10-,11+,12?
InChIKeyWQGFCATXRXQKNB-FOSCPWQOSA-O
MW286.35 g/mol
LogP0.93
Rot. Bonds2

About [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate

[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 44629521) has the molecular formula C16H20N3O2+ and a molecular weight of 286.35 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID44629521
Molecular FormulaC16H20N3O2+
Molecular Weight286.35 g/mol
Exact Mass286.16
IUPAC Name[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESC[NH+]1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ncccc13)C2
InChIInChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/p+1/t10-,11+,12?
InChIKeyWQGFCATXRXQKNB-FOSCPWQOSA-O
XLogP0.93
TPSA59.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 44629521) is [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate is C[NH+]1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ncccc13)C2.
What is the InChIKey of [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is WQGFCATXRXQKNB-FOSCPWQOSA-O. The full InChI is InChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/p+1/t10-,11+,12?.
What are the key properties of [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 286.35 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 44629521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).