5-chloro-3-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide

C23H24ClN3O2 — CID 71457349

IUPAC5-chloro-3-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccc(Cl)cc12
InChIInChI=1S/C23H24ClN3O2/c1-14-18-12-17(24)4-5-20(18)29-22(14)23(28)26-21-16-6-9-27(10-7-16)19(21)11-15-3-2-8-25-13-15/h2-5,8,12-13,16,19,21H,6-7,9-11H2,1H3,(H,26,28)/t19-,21+/m0/s1
InChIKeyMQPOCGSNWJOACW-PZJWPPBQSA-N
MW409.92 g/mol
LogP4.22
Rot. Bonds4

About 5-chloro-3-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide

5-chloro-3-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 71457349) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
PubChem CID71457349
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name5-chloro-3-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccc(Cl)cc12
InChIInChI=1S/C23H24ClN3O2/c1-14-18-12-17(24)4-5-20(18)29-22(14)23(28)26-21-16-6-9-27(10-7-16)19(21)11-15-3-2-8-25-13-15/h2-5,8,12-13,16,19,21H,6-7,9-11H2,1H3,(H,26,28)/t19-,21+/m0/s1
InChIKeyMQPOCGSNWJOACW-PZJWPPBQSA-N
XLogP4.22
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-3-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide (CID 71457349) is 5-chloro-3-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-3-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-3-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is MQPOCGSNWJOACW-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-14-18-12-17(24)4-5-20(18)29-22(14)23(28)26-21-16-6-9-27(10-7-16)19(21)11-15-3-2-8-25-13-15/h2-5,8,12-13,16,19,21H,6-7,9-11H2,1H3,(H,26,28)/t19-,21+/m0/s1.
What are the key properties of 5-chloro-3-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide?
5-chloro-3-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 409.92 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 71457349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).