(2R)-1-(3-hydroxyazetidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone

C25H29N3O4 — CID 25057634

IUPAC(2R)-1-(3-hydroxyazetidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone
SMILESO=C(CN[C@@H](C(=O)N1CC(O)C1)c1ccccc1)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C25H29N3O4/c29-20-15-28(16-20)24(31)23(18-6-2-1-3-7-18)26-14-22(30)27-12-10-25(11-13-27)21-9-5-4-8-19(21)17-32-25/h1-9,20,23,26,29H,10-17H2/t23-/m1/s1
InChIKeyNSNQOYQOPCTHBF-HSZRJFAPSA-N
MW435.52 g/mol
LogP1.57
Rot. Bonds5

About (2R)-1-(3-hydroxyazetidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone

(2R)-1-(3-hydroxyazetidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone (PubChem CID 25057634) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (2R)-1-(3-hydroxyazetidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-(3-hydroxyazetidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone
PubChem CID25057634
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(2R)-1-(3-hydroxyazetidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone
SMILESO=C(CN[C@@H](C(=O)N1CC(O)C1)c1ccccc1)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C25H29N3O4/c29-20-15-28(16-20)24(31)23(18-6-2-1-3-7-18)26-14-22(30)27-12-10-25(11-13-27)21-9-5-4-8-19(21)17-32-25/h1-9,20,23,26,29H,10-17H2/t23-/m1/s1
InChIKeyNSNQOYQOPCTHBF-HSZRJFAPSA-N
XLogP1.57
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-hydroxyazetidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone?
The IUPAC name of (2R)-1-(3-hydroxyazetidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone (CID 25057634) is (2R)-1-(3-hydroxyazetidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone.
What is the SMILES notation for (2R)-1-(3-hydroxyazetidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone?
The canonical SMILES for (2R)-1-(3-hydroxyazetidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone is O=C(CN[C@@H](C(=O)N1CC(O)C1)c1ccccc1)N1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of (2R)-1-(3-hydroxyazetidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone?
The InChIKey is NSNQOYQOPCTHBF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N3O4/c29-20-15-28(16-20)24(31)23(18-6-2-1-3-7-18)26-14-22(30)27-12-10-25(11-13-27)21-9-5-4-8-19(21)17-32-25/h1-9,20,23,26,29H,10-17H2/t23-/m1/s1.
What are the key properties of (2R)-1-(3-hydroxyazetidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone?
(2R)-1-(3-hydroxyazetidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone has a molecular weight of 435.52 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-hydroxyazetidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone is sourced from PubChem (CID 25057634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).