N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride

C27H32ClN3O3 — CID 67314320

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
SMILESCC(C)CNC(=O)c1cccc(-c2cccc3cc(C(=O)N[C@@H]4CN5CCC4CC5)oc23)c1.Cl
InChIInChI=1S/C27H31N3O3.ClH/c1-17(2)15-28-26(31)21-7-3-5-19(13-21)22-8-4-6-20-14-24(33-25(20)22)27(32)29-23-16-30-11-9-18(23)10-12-30;/h3-8,13-14,17-18,23H,9-12,15-16H2,1-2H3,(H,28,31)(H,29,32);1H/t23-;/m1./s1
InChIKeyXZDAYHJEICUNSL-GNAFDRTKSA-N
MW482.02 g/mol
LogP4.73
Rot. Bonds6

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

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 67314320) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID67314320
Molecular FormulaC27H32ClN3O3
Molecular Weight482.02 g/mol
Exact Mass481.21
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
SMILESCC(C)CNC(=O)c1cccc(-c2cccc3cc(C(=O)N[C@@H]4CN5CCC4CC5)oc23)c1.Cl
InChIInChI=1S/C27H31N3O3.ClH/c1-17(2)15-28-26(31)21-7-3-5-19(13-21)22-8-4-6-20-14-24(33-25(20)22)27(32)29-23-16-30-11-9-18(23)10-12-30;/h3-8,13-14,17-18,23H,9-12,15-16H2,1-2H3,(H,28,31)(H,29,32);1H/t23-;/m1./s1
InChIKeyXZDAYHJEICUNSL-GNAFDRTKSA-N
XLogP4.73
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.02
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid
CID 70816817
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-methoxyphenyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 67313686
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-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide
CID 58675167
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(hydroxymethyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314335
3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide
CID 58485623
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(tert-butylcarbamoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67313846
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide
CID 58675178
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(methylcarbamoyl)phenyl]furan-2-carboxamide
CID 18182100
5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-N-ethylthiophene-2-carboxamide
CID 126426560

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride (CID 67314320) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride is CC(C)CNC(=O)c1cccc(-c2cccc3cc(C(=O)N[C@@H]4CN5CCC4CC5)oc23)c1.Cl.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is XZDAYHJEICUNSL-GNAFDRTKSA-N. The full InChI is InChI=1S/C27H31N3O3.ClH/c1-17(2)15-28-26(31)21-7-3-5-19(13-21)22-8-4-6-20-14-24(33-25(20)22)27(32)29-23-16-30-11-9-18(23)10-12-30;/h3-8,13-14,17-18,23H,9-12,15-16H2,1-2H3,(H,28,31)(H,29,32);1H/t23-;/m1./s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 482.02 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 67314320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).