[2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone

C22H20N6O2 — CID 52917611

IUPAC[2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncn[nH]1)N1CC2CN(c3nc4ccccc4o3)CC2C1
InChIInChI=1S/C22H20N6O2/c29-21(17-6-2-1-5-16(17)20-23-13-24-26-20)27-9-14-11-28(12-15(14)10-27)22-25-18-7-3-4-8-19(18)30-22/h1-8,13-15H,9-12H2,(H,23,24,26)
InChIKeyUVDLYFSCZYKSSB-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.82
Rot. Bonds3

About [2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone

[2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone (PubChem CID 52917611) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is [2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
PubChem CID52917611
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name[2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncn[nH]1)N1CC2CN(c3nc4ccccc4o3)CC2C1
InChIInChI=1S/C22H20N6O2/c29-21(17-6-2-1-5-16(17)20-23-13-24-26-20)27-9-14-11-28(12-15(14)10-27)22-25-18-7-3-4-8-19(18)30-22/h1-8,13-15H,9-12H2,(H,23,24,26)
InChIKeyUVDLYFSCZYKSSB-UHFFFAOYSA-N
XLogP2.82
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The IUPAC name of [2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone (CID 52917611) is [2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone.
What is the SMILES notation for [2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The canonical SMILES for [2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone is O=C(c1ccccc1-c1ncn[nH]1)N1CC2CN(c3nc4ccccc4o3)CC2C1.
What is the InChIKey of [2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The InChIKey is UVDLYFSCZYKSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c29-21(17-6-2-1-5-16(17)20-23-13-24-26-20)27-9-14-11-28(12-15(14)10-27)22-25-18-7-3-4-8-19(18)30-22/h1-8,13-15H,9-12H2,(H,23,24,26).
What are the key properties of [2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
[2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone has a molecular weight of 400.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone is sourced from PubChem (CID 52917611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).