2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one

C25H25N5O2 — CID 54587800

IUPAC2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESCCN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12
InChIInChI=1S/C25H25N5O2/c1-2-30-11-8-25(9-12-30)15-27-24(31)17-14-19(28-22(17)25)18-7-10-26-23(29-18)21-13-16-5-3-4-6-20(16)32-21/h3-7,10,13-14,28H,2,8-9,11-12,15H2,1H3,(H,27,31)
InChIKeyQJSFMBMLYRDOMB-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.98
Rot. Bonds3

About 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one

2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 54587800) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
PubChem CID54587800
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESCCN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12
InChIInChI=1S/C25H25N5O2/c1-2-30-11-8-25(9-12-30)15-27-24(31)17-14-19(28-22(17)25)18-7-10-26-23(29-18)21-13-16-5-3-4-6-20(16)32-21/h3-7,10,13-14,28H,2,8-9,11-12,15H2,1H3,(H,27,31)
InChIKeyQJSFMBMLYRDOMB-UHFFFAOYSA-N
XLogP3.98
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 54587800) is 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is CCN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The InChIKey is QJSFMBMLYRDOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-2-30-11-8-25(9-12-30)15-27-24(31)17-14-19(28-22(17)25)18-7-10-26-23(29-18)21-13-16-5-3-4-6-20(16)32-21/h3-7,10,13-14,28H,2,8-9,11-12,15H2,1H3,(H,27,31).
What are the key properties of 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one has a molecular weight of 427.51 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]-1'-ethylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is sourced from PubChem (CID 54587800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).