3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid

C25H26N2O4 — CID 70816817

IUPAC3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3cc(C(=O)N[C@@H]4CN5CCCCC4CC5)oc23)c1
InChIInChI=1S/C25H26N2O4/c28-24(26-21-15-27-11-2-1-5-16(21)10-12-27)22-14-18-7-4-9-20(23(18)31-22)17-6-3-8-19(13-17)25(29)30/h3-4,6-9,13-14,16,21H,1-2,5,10-12,15H2,(H,26,28)(H,29,30)/t16?,21-/m1/s1
InChIKeyQJHNDIWOXRNXTQ-CAWMZFRYSA-N
MW418.49 g/mol
LogP4.40
Rot. Bonds4

About 3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid

3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid (PubChem CID 70816817) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid
PubChem CID70816817
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3cc(C(=O)N[C@@H]4CN5CCCCC4CC5)oc23)c1
InChIInChI=1S/C25H26N2O4/c28-24(26-21-15-27-11-2-1-5-16(21)10-12-27)22-14-18-7-4-9-20(23(18)31-22)17-6-3-8-19(13-17)25(29)30/h3-4,6-9,13-14,16,21H,1-2,5,10-12,15H2,(H,26,28)(H,29,30)/t16?,21-/m1/s1
InChIKeyQJHNDIWOXRNXTQ-CAWMZFRYSA-N
XLogP4.40
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid with MolForge

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Related Compounds

3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride
CID 67313952
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide
CID 58675167
7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 58675161
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(4-methanidylpiperazine-1-carbonyl)phenyl]-1-benzofuran-2-carboxamide
CID 142838813
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314320
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-methoxyphenyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 67313686
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314782
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide
CID 58675178
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(hydroxymethyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314335
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(tert-butylcarbamoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67313846
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(methylcarbamoyl)phenyl]furan-2-carboxamide
CID 18182100
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid?
The IUPAC name of 3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid (CID 70816817) is 3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid.
What is the SMILES notation for 3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid?
The canonical SMILES for 3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid is O=C(O)c1cccc(-c2cccc3cc(C(=O)N[C@@H]4CN5CCCCC4CC5)oc23)c1.
What is the InChIKey of 3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid?
The InChIKey is QJHNDIWOXRNXTQ-CAWMZFRYSA-N. The full InChI is InChI=1S/C25H26N2O4/c28-24(26-21-15-27-11-2-1-5-16(21)10-12-27)22-14-18-7-4-9-20(23(18)31-22)17-6-3-8-19(13-17)25(29)30/h3-4,6-9,13-14,16,21H,1-2,5,10-12,15H2,(H,26,28)(H,29,30)/t16?,21-/m1/s1.
What are the key properties of 3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid?
3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid has a molecular weight of 418.49 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid is sourced from PubChem (CID 70816817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).