(3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C26H24N2O4 — CID 69176715

IUPAC(3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(C)(Oc1ccc(-c2ccccn2)cc1)C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C26H24N2O4/c1-25(2,31-19-12-10-18(11-13-19)22-9-5-6-15-27-22)24(30)28-16-14-26(17-28)21-8-4-3-7-20(21)23(29)32-26/h3-13,15H,14,16-17H2,1-2H3/t26-/m0/s1
InChIKeyKAHYZHUJHHQKIT-SANMLTNESA-N
MW428.49 g/mol
LogP4.20
Rot. Bonds4

About (3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

(3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 69176715) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID69176715
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name(3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(C)(Oc1ccc(-c2ccccn2)cc1)C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C26H24N2O4/c1-25(2,31-19-12-10-18(11-13-19)22-9-5-6-15-27-22)24(30)28-16-14-26(17-28)21-8-4-3-7-20(21)23(29)32-26/h3-13,15H,14,16-17H2,1-2H3/t26-/m0/s1
InChIKeyKAHYZHUJHHQKIT-SANMLTNESA-N
XLogP4.20
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 69176715) is (3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is CC(C)(Oc1ccc(-c2ccccn2)cc1)C(=O)N1CC[C@@]2(C1)OC(=O)c1ccccc12.
What is the InChIKey of (3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is KAHYZHUJHHQKIT-SANMLTNESA-N. The full InChI is InChI=1S/C26H24N2O4/c1-25(2,31-19-12-10-18(11-13-19)22-9-5-6-15-27-22)24(30)28-16-14-26(17-28)21-8-4-3-7-20(21)23(29)32-26/h3-13,15H,14,16-17H2,1-2H3/t26-/m0/s1.
What are the key properties of (3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 428.49 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[2-methyl-2-(4-pyridin-2-ylphenoxy)propanoyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 69176715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).