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

C26H29N3O2 — CID 58675167

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(N4CCCC4)c3)c2o1
InChIInChI=1S/C26H29N3O2/c30-26(27-23-17-28-13-9-18(23)10-14-28)24-16-20-6-4-8-22(25(20)31-24)19-5-3-7-21(15-19)29-11-1-2-12-29/h3-8,15-16,18,23H,1-2,9-14,17H2,(H,27,30)/t23-/m0/s1
InChIKeyKZCONVLEXFGIAG-QHCPKHFHSA-N
MW415.54 g/mol
LogP4.52
Rot. Bonds4

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

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide (PubChem CID 58675167) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide
PubChem CID58675167
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(N4CCCC4)c3)c2o1
InChIInChI=1S/C26H29N3O2/c30-26(27-23-17-28-13-9-18(23)10-14-28)24-16-20-6-4-8-22(25(20)31-24)19-5-3-7-21(15-19)29-11-1-2-12-29/h3-8,15-16,18,23H,1-2,9-14,17H2,(H,27,30)/t23-/m0/s1
InChIKeyKZCONVLEXFGIAG-QHCPKHFHSA-N
XLogP4.52
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide (CID 58675167) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(N4CCCC4)c3)c2o1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide?
The InChIKey is KZCONVLEXFGIAG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29N3O2/c30-26(27-23-17-28-13-9-18(23)10-14-28)24-16-20-6-4-8-22(25(20)31-24)19-5-3-7-21(15-19)29-11-1-2-12-29/h3-8,15-16,18,23H,1-2,9-14,17H2,(H,27,30)/t23-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 4.52, 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]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 58675167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).