N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(tert-butylcarbamoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride

C27H33ClN4O3 — CID 67313846

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(tert-butylcarbamoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(tert-butylcarbamoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 67313846) has the molecular formula C27H33ClN4O3 and a molecular weight of 497.04 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(tert-butylcarbamoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(tert-butylcarbamoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
• PubChem CID: 67313846
• Molecular Formula: C27H33ClN4O3
• Molecular Weight: 497.04 g/mol
• Exact Mass: 496.22
• IUPAC Name: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(tert-butylcarbamoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
• SMILES: CC(C)(C)NC(=O)Nc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)oc12.Cl
• InChI: InChI=1S/C27H32N4O3.ClH/c1-27(2,3)30-26(33)29-21-10-5-4-8-19(21)20-9-6-7-18-15-23(34-24(18)20)25(32)28-22-16-31-13-11-17(22)12-14-31;/h4-10,15,17,22H,11-14,16H2,1-3H3,(H,28,32)(H2,29,30,33);1H/t22-;/m0./s1
• InChIKey: LHQRQURULTWGRJ-FTBISJDPSA-N
• XLogP: 5.27
• TPSA: 86.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.04
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(tert-butylcarbamoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride (CID 67313846) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(tert-butylcarbamoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride.

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

The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(tert-butylcarbamoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride is CC(C)(C)NC(=O)Nc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)oc12.Cl.

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

The InChIKey is LHQRQURULTWGRJ-FTBISJDPSA-N. The full InChI is InChI=1S/C27H32N4O3.ClH/c1-27(2,3)30-26(33)29-21-10-5-4-8-19(21)20-9-6-7-18-15-23(34-24(18)20)25(32)28-22-16-31-13-11-17(22)12-14-31;/h4-10,15,17,22H,11-14,16H2,1-3H3,(H,28,32)(H2,29,30,33);1H/t22-;/m0./s1.

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

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(tert-butylcarbamoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 497.04 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(tert-butylcarbamoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 67313846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).