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

C26H30ClN3O3 — CID 67314782

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
SMILESCC(C)C(=O)Nc1cccc(-c2cccc3cc(C(=O)N[C@H]4CN5CCC4CC5)oc23)c1.Cl
InChIInChI=1S/C26H29N3O3.ClH/c1-16(2)25(30)27-20-7-3-5-18(13-20)21-8-4-6-19-14-23(32-24(19)21)26(31)28-22-15-29-11-9-17(22)10-12-29;/h3-8,13-14,16-17,22H,9-12,15H2,1-2H3,(H,27,30)(H,28,31);1H/t22-;/m0./s1
InChIKeyKPCPIGJYUKZWAM-FTBISJDPSA-N
MW468.00 g/mol
LogP4.94
Rot. Bonds5

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

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 67314782) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID67314782
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
SMILESCC(C)C(=O)Nc1cccc(-c2cccc3cc(C(=O)N[C@H]4CN5CCC4CC5)oc23)c1.Cl
InChIInChI=1S/C26H29N3O3.ClH/c1-16(2)25(30)27-20-7-3-5-18(13-20)21-8-4-6-19-14-23(32-24(19)21)26(31)28-22-15-29-11-9-17(22)10-12-29;/h3-8,13-14,16-17,22H,9-12,15H2,1-2H3,(H,27,30)(H,28,31);1H/t22-;/m0./s1
InChIKeyKPCPIGJYUKZWAM-FTBISJDPSA-N
XLogP4.94
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.94
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
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-methoxyphenyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 67313686
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314320
7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 58675161
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-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide
CID 58675167
3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid
CID 70816817
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-[3-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 70854676
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide
CID 58675178
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[7-[3-(furan-2-carbonylamino)phenyl]-1-benzofuran-2-carbonyl]azanium
CID 142838850
N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide
CID 58485507

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride (CID 67314782) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride is CC(C)C(=O)Nc1cccc(-c2cccc3cc(C(=O)N[C@H]4CN5CCC4CC5)oc23)c1.Cl.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is KPCPIGJYUKZWAM-FTBISJDPSA-N. The full InChI is InChI=1S/C26H29N3O3.ClH/c1-16(2)25(30)27-20-7-3-5-18(13-20)21-8-4-6-19-14-23(32-24(19)21)26(31)28-22-15-29-11-9-17(22)10-12-29;/h3-8,13-14,16-17,22H,9-12,15H2,1-2H3,(H,27,30)(H,28,31);1H/t22-;/m0./s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 468.00 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 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-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 67314782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).