(3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C26H22N2O3 — CID 66661645

IUPAC(3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(c4ccc(-c5ccncc5)cc4)CC3)C2)c2ccccc21
InChIInChI=1S/C26H22N2O3/c29-23-21-3-1-2-4-22(21)26(31-23)13-16-28(17-26)24(30)25(11-12-25)20-7-5-18(6-8-20)19-9-14-27-15-10-19/h1-10,14-15H,11-13,16-17H2/t26-/m0/s1
InChIKeyNMZAFRVJHPOFGU-SANMLTNESA-N
MW410.47 g/mol
LogP4.08
Rot. Bonds3

About (3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

(3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 66661645) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is (3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID66661645
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name(3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(c4ccc(-c5ccncc5)cc4)CC3)C2)c2ccccc21
InChIInChI=1S/C26H22N2O3/c29-23-21-3-1-2-4-22(21)26(31-23)13-16-28(17-26)24(30)25(11-12-25)20-7-5-18(6-8-20)19-9-14-27-15-10-19/h1-10,14-15H,11-13,16-17H2/t26-/m0/s1
InChIKeyNMZAFRVJHPOFGU-SANMLTNESA-N
XLogP4.08
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 66661645) is (3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1O[C@]2(CCN(C(=O)C3(c4ccc(-c5ccncc5)cc4)CC3)C2)c2ccccc21.
What is the InChIKey of (3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is NMZAFRVJHPOFGU-SANMLTNESA-N. The full InChI is InChI=1S/C26H22N2O3/c29-23-21-3-1-2-4-22(21)26(31-23)13-16-28(17-26)24(30)25(11-12-25)20-7-5-18(6-8-20)19-9-14-27-15-10-19/h1-10,14-15H,11-13,16-17H2/t26-/m0/s1.
What are the key properties of (3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 410.47 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 66661645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).