2,3-dihydro-1,4-benzodioxin-5-yl-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C25H24N4O3 — CID 52916847

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1cccc2c1OCCO2)N1CC2CN(c3nccc(-c4ccccc4)n3)CC2C1
InChIInChI=1S/C25H24N4O3/c30-24(20-7-4-8-22-23(20)32-12-11-31-22)28-13-18-15-29(16-19(18)14-28)25-26-10-9-21(27-25)17-5-2-1-3-6-17/h1-10,18-19H,11-16H2
InChIKeyOSJYLJVNZXBKNH-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.12
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

2,3-dihydro-1,4-benzodioxin-5-yl-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 52916847) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID52916847
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1cccc2c1OCCO2)N1CC2CN(c3nccc(-c4ccccc4)n3)CC2C1
InChIInChI=1S/C25H24N4O3/c30-24(20-7-4-8-22-23(20)32-12-11-31-22)28-13-18-15-29(16-19(18)14-28)25-26-10-9-21(27-25)17-5-2-1-3-6-17/h1-10,18-19H,11-16H2
InChIKeyOSJYLJVNZXBKNH-UHFFFAOYSA-N
XLogP3.12
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 52916847) is 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is O=C(c1cccc2c1OCCO2)N1CC2CN(c3nccc(-c4ccccc4)n3)CC2C1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is OSJYLJVNZXBKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c30-24(20-7-4-8-22-23(20)32-12-11-31-22)28-13-18-15-29(16-19(18)14-28)25-26-10-9-21(27-25)17-5-2-1-3-6-17/h1-10,18-19H,11-16H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 428.49 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 52916847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).