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

C27H29N3O3 — CID 58675178

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccccc3NC(=O)C3CCC3)c2o1
InChIInChI=1S/C27H29N3O3/c31-26(18-5-3-6-18)28-22-10-2-1-8-20(22)21-9-4-7-19-15-24(33-25(19)21)27(32)29-23-16-30-13-11-17(23)12-14-30/h1-2,4,7-10,15,17-18,23H,3,5-6,11-14,16H2,(H,28,31)(H,29,32)/t23-/m0/s1
InChIKeyBNAXSMQRUMNLIW-QHCPKHFHSA-N
MW443.55 g/mol
LogP4.66
Rot. Bonds5

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

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 58675178) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide
PubChem CID58675178
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccccc3NC(=O)C3CCC3)c2o1
InChIInChI=1S/C27H29N3O3/c31-26(18-5-3-6-18)28-22-10-2-1-8-20(22)21-9-4-7-19-15-24(33-25(19)21)27(32)29-23-16-30-13-11-17(23)12-14-30/h1-2,4,7-10,15,17-18,23H,3,5-6,11-14,16H2,(H,28,31)(H,29,32)/t23-/m0/s1
InChIKeyBNAXSMQRUMNLIW-QHCPKHFHSA-N
XLogP4.66
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(tert-butylcarbamoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67313846
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
7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 58675161
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-[(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-[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-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 58675229
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 67314904

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide (CID 58675178) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccccc3NC(=O)C3CCC3)c2o1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is BNAXSMQRUMNLIW-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29N3O3/c31-26(18-5-3-6-18)28-22-10-2-1-8-20(22)21-9-4-7-19-15-24(33-25(19)21)27(32)29-23-16-30-13-11-17(23)12-14-30/h1-2,4,7-10,15,17-18,23H,3,5-6,11-14,16H2,(H,28,31)(H,29,32)/t23-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 4.66, 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-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 58675178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).