3-(1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

C28H19N5O2 — CID 11431026

IUPAC3-(1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=c1c2c([nH]c3ccccc13)C(c1ccc3occc3c1)N(c1ncc(-c3ccccn3)cn1)C2
InChIInChI=1S/C28H19N5O2/c34-27-20-5-1-2-7-23(20)32-25-21(27)16-33(26(25)18-8-9-24-17(13-18)10-12-35-24)28-30-14-19(15-31-28)22-6-3-4-11-29-22/h1-15,26H,16H2,(H,32,34)
InChIKeyYLQCRBXVRGQUBV-UHFFFAOYSA-N
MW457.49 g/mol
LogP5.24
Rot. Bonds3

About 3-(1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

3-(1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 11431026) has the molecular formula C28H19N5O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID11431026
Molecular FormulaC28H19N5O2
Molecular Weight457.49 g/mol
Exact Mass457.15
IUPAC Name3-(1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=c1c2c([nH]c3ccccc13)C(c1ccc3occc3c1)N(c1ncc(-c3ccccn3)cn1)C2
InChIInChI=1S/C28H19N5O2/c34-27-20-5-1-2-7-23(20)32-25-21(27)16-33(26(25)18-8-9-24-17(13-18)10-12-35-24)28-30-14-19(15-31-28)22-6-3-4-11-29-22/h1-15,26H,16H2,(H,32,34)
InChIKeyYLQCRBXVRGQUBV-UHFFFAOYSA-N
XLogP5.24
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 11431026) is 3-(1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-(1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is O=c1c2c([nH]c3ccccc13)C(c1ccc3occc3c1)N(c1ncc(-c3ccccn3)cn1)C2.
What is the InChIKey of 3-(1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is YLQCRBXVRGQUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5O2/c34-27-20-5-1-2-7-23(20)32-25-21(27)16-33(26(25)18-8-9-24-17(13-18)10-12-35-24)28-30-14-19(15-31-28)22-6-3-4-11-29-22/h1-15,26H,16H2,(H,32,34).
What are the key properties of 3-(1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 457.49 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-5-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 11431026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).