phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide

C22H26N3O6P — CID 66757395

IUPACphosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1cc2ccccc2o1.O=P(O)(O)O
InChIInChI=1S/C22H23N3O2.H3O4P/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15;1-5(2,3)4/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26);(H3,1,2,3,4)
InChIKeyMRGWXQPZESKJTQ-UHFFFAOYSA-N
MW459.44 g/mol
LogP2.33
Rot. Bonds4

About phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide

phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 66757395) has the molecular formula C22H26N3O6P and a molecular weight of 459.44 g/mol. Its IUPAC name is phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Namephosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
PubChem CID66757395
Molecular FormulaC22H26N3O6P
Molecular Weight459.44 g/mol
Exact Mass459.16
IUPAC Namephosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1cc2ccccc2o1.O=P(O)(O)O
InChIInChI=1S/C22H23N3O2.H3O4P/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15;1-5(2,3)4/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26);(H3,1,2,3,4)
InChIKeyMRGWXQPZESKJTQ-UHFFFAOYSA-N
XLogP2.33
TPSA136.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide (CID 66757395) is phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide is O=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1cc2ccccc2o1.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is MRGWXQPZESKJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.H3O4P/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15;1-5(2,3)4/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26);(H3,1,2,3,4).
What are the key properties of phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 459.44 g/mol, XLogP of 2.33, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 66757395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).