7-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide

C27H26N4O2 — CID 71453823

IUPAC7-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
SMILESO=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cccc(-c3ccccn3)c2o1
InChIInChI=1S/C27H26N4O2/c32-27(24-16-20-6-3-7-21(26(20)33-24)22-8-1-2-12-29-22)30-25-19-9-13-31(14-10-19)23(25)15-18-5-4-11-28-17-18/h1-8,11-12,16-17,19,23,25H,9-10,13-15H2,(H,30,32)/t23-,25+/m0/s1
InChIKeyRHEXLHIHPNHWGB-UKILVPOCSA-N
MW438.53 g/mol
LogP4.33
Rot. Bonds5

About 7-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide

7-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 71453823) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 7-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
PubChem CID71453823
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name7-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
SMILESO=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cccc(-c3ccccn3)c2o1
InChIInChI=1S/C27H26N4O2/c32-27(24-16-20-6-3-7-21(26(20)33-24)22-8-1-2-12-29-22)30-25-19-9-13-31(14-10-19)23(25)15-18-5-4-11-28-17-18/h1-8,11-12,16-17,19,23,25H,9-10,13-15H2,(H,30,32)/t23-,25+/m0/s1
InChIKeyRHEXLHIHPNHWGB-UKILVPOCSA-N
XLogP4.33
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 7-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide (CID 71453823) is 7-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide is O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cccc(-c3ccccn3)c2o1.
What is the InChIKey of 7-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is RHEXLHIHPNHWGB-UKILVPOCSA-N. The full InChI is InChI=1S/C27H26N4O2/c32-27(24-16-20-6-3-7-21(26(20)33-24)22-8-1-2-12-29-22)30-25-19-9-13-31(14-10-19)23(25)15-18-5-4-11-28-17-18/h1-8,11-12,16-17,19,23,25H,9-10,13-15H2,(H,30,32)/t23-,25+/m0/s1.
What are the key properties of 7-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
7-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 71453823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).