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

C23H21N5O2 — CID 54580897

IUPAC2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
SMILESO=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21
InChIInChI=1S/C23H21N5O2/c29-22-15-11-17(27-20(15)23(13-26-22)7-3-8-24-12-23)16-6-9-25-21(28-16)19-10-14-4-1-2-5-18(14)30-19/h1-2,4-6,9-11,24,27H,3,7-8,12-13H2,(H,26,29)
InChIKeyALNWXNDKZNZXRC-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.25
Rot. Bonds2

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

2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one (PubChem CID 54580897) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
PubChem CID54580897
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
SMILESO=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21
InChIInChI=1S/C23H21N5O2/c29-22-15-11-17(27-20(15)23(13-26-22)7-3-8-24-12-23)16-6-9-25-21(28-16)19-10-14-4-1-2-5-18(14)30-19/h1-2,4-6,9-11,24,27H,3,7-8,12-13H2,(H,26,29)
InChIKeyALNWXNDKZNZXRC-UHFFFAOYSA-N
XLogP3.25
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one (CID 54580897) is 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one is O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?
The InChIKey is ALNWXNDKZNZXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c29-22-15-11-17(27-20(15)23(13-26-22)7-3-8-24-12-23)16-6-9-25-21(28-16)19-10-14-4-1-2-5-18(14)30-19/h1-2,4-6,9-11,24,27H,3,7-8,12-13H2,(H,26,29).
What are the key properties of 2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?
2-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one has a molecular weight of 399.45 g/mol, XLogP of 3.25, 2 rotatable bonds, 3 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]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one is sourced from PubChem (CID 54580897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).