N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide

C27H31N3O2 — CID 158379665

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(-c3ccc(N4CCCCC4)cc3)cc2o1
InChIInChI=1S/C27H31N3O2/c31-27(28-24-18-29-14-10-20(24)11-15-29)26-17-22-5-4-21(16-25(22)32-26)19-6-8-23(9-7-19)30-12-2-1-3-13-30/h4-9,16-17,20,24H,1-3,10-15,18H2,(H,28,31)/t24-/m0/s1
InChIKeyJFMPYGCCIYCBDO-DEOSSOPVSA-N
MW429.56 g/mol
LogP4.91
Rot. Bonds4

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide (PubChem CID 158379665) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide
PubChem CID158379665
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(-c3ccc(N4CCCCC4)cc3)cc2o1
InChIInChI=1S/C27H31N3O2/c31-27(28-24-18-29-14-10-20(24)11-15-29)26-17-22-5-4-21(16-25(22)32-26)19-6-8-23(9-7-19)30-12-2-1-3-13-30/h4-9,16-17,20,24H,1-3,10-15,18H2,(H,28,31)/t24-/m0/s1
InChIKeyJFMPYGCCIYCBDO-DEOSSOPVSA-N
XLogP4.91
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 58675222
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide
CID 58675167
5-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 10236388
N-(1-azabicyclo[2.2.2]octan-3-yl)furo[2,3-c]pyridine-2-carboxamide
CID 22047383
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-pyrrolidin-1-ylphenyl)furan-2-carboxamide
CID 18181247
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1-benzofuran-6-carboxamide
CID 22481785
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1-benzofuran-6-carboxamide
CID 10356529
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-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide
CID 58675178
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-pyrrolidin-1-ylpyrrolo[1,2-a]quinoline-2-carboxamide
CID 155532652
3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid
CID 70816817
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-piperidin-1-yl-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66873979

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide (CID 158379665) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(-c3ccc(N4CCCCC4)cc3)cc2o1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide?
The InChIKey is JFMPYGCCIYCBDO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31N3O2/c31-27(28-24-18-29-14-10-20(24)11-15-29)26-17-22-5-4-21(16-25(22)32-26)19-6-8-23(9-7-19)30-12-2-1-3-13-30/h4-9,16-17,20,24H,1-3,10-15,18H2,(H,28,31)/t24-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide has a molecular weight of 429.56 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 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]-6-(4-piperidin-1-ylphenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 158379665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).