(5R)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one

C26H30N2O6 — CID 72950411

IUPAC(5R)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one
SMILESCC1=C(N2CCC3(CC4CC[C@H](C3)N4C[C@H](O)c3ccc4c(c3C)COC4=O)C2=O)COC1=O
InChIInChI=1S/C26H30N2O6/c1-14-18(5-6-19-20(14)12-33-24(19)31)22(29)11-28-16-3-4-17(28)10-26(9-16)7-8-27(25(26)32)21-13-34-23(30)15(21)2/h5-6,16-17,22,29H,3-4,7-13H2,1-2H3/t16-,17?,22+,26?/m1/s1
InChIKeyUMRPKBMLXQMZNO-IDUDGREGSA-N
MW466.53 g/mol
LogP2.38
Rot. Bonds4

About (5R)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one

(5R)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one (PubChem CID 72950411) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is (5R)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one.

Molecular Properties

Compound Name(5R)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one
PubChem CID72950411
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name(5R)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one
SMILESCC1=C(N2CCC3(CC4CC[C@H](C3)N4C[C@H](O)c3ccc4c(c3C)COC4=O)C2=O)COC1=O
InChIInChI=1S/C26H30N2O6/c1-14-18(5-6-19-20(14)12-33-24(19)31)22(29)11-28-16-3-4-17(28)10-26(9-16)7-8-27(25(26)32)21-13-34-23(30)15(21)2/h5-6,16-17,22,29H,3-4,7-13H2,1-2H3/t16-,17?,22+,26?/m1/s1
InChIKeyUMRPKBMLXQMZNO-IDUDGREGSA-N
XLogP2.38
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one?
The IUPAC name of (5R)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one (CID 72950411) is (5R)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one.
What is the SMILES notation for (5R)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one?
The canonical SMILES for (5R)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one is CC1=C(N2CCC3(CC4CC[C@H](C3)N4C[C@H](O)c3ccc4c(c3C)COC4=O)C2=O)COC1=O.
What is the InChIKey of (5R)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one?
The InChIKey is UMRPKBMLXQMZNO-IDUDGREGSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-14-18(5-6-19-20(14)12-33-24(19)31)22(29)11-28-16-3-4-17(28)10-26(9-16)7-8-27(25(26)32)21-13-34-23(30)15(21)2/h5-6,16-17,22,29H,3-4,7-13H2,1-2H3/t16-,17?,22+,26?/m1/s1.
What are the key properties of (5R)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one?
(5R)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one has a molecular weight of 466.53 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1'-(4-methyl-5-oxo-2H-furan-3-yl)spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-2'-one is sourced from PubChem (CID 72950411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).