N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide

C28H26N2O4 — CID 58485507

About N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide

N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide (PubChem CID 58485507) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide
• PubChem CID: 58485507
• Molecular Formula: C28H26N2O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.19
• IUPAC Name: N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide
• SMILES: O=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(NC(=O)c4ccco4)c3)c2o1
• InChI: InChI=1S/C28H26N2O4/c31-24(15-21-17-30-11-9-18(21)10-12-30)26-16-20-5-2-7-23(27(20)34-26)19-4-1-6-22(14-19)29-28(32)25-8-3-13-33-25/h1-8,13-14,16,18,21H,9-12,15,17H2,(H,29,32)/t21-/m0/s1
• InChIKey: HQAYHFIKBLCNRN-NRFANRHFSA-N
• XLogP: 5.86
• TPSA: 75.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide?

The IUPAC name of N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide (CID 58485507) is N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide?

The canonical SMILES for N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide is O=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(NC(=O)c4ccco4)c3)c2o1.

What is the InChIKey of N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide?

The InChIKey is HQAYHFIKBLCNRN-NRFANRHFSA-N. The full InChI is InChI=1S/C28H26N2O4/c31-24(15-21-17-30-11-9-18(21)10-12-30)26-16-20-5-2-7-23(27(20)34-26)19-4-1-6-22(14-19)29-28(32)25-8-3-13-33-25/h1-8,13-14,16,18,21H,9-12,15,17H2,(H,29,32)/t21-/m0/s1.

What are the key properties of N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide?

N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 58485507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).