[2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethoxyphenyl)methanol

C22H25N3O4 — CID 123655992

IUPAC[2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethoxyphenyl)methanol
SMILESCOc1cccc(OC)c1C(O)N1CC2CN(c3nc4ccccc4o3)CC2C1
InChIInChI=1S/C22H25N3O4/c1-27-18-8-5-9-19(28-2)20(18)21(26)24-10-14-12-25(13-15(14)11-24)22-23-16-6-3-4-7-17(16)29-22/h3-9,14-15,21,26H,10-13H2,1-2H3
InChIKeyRMVOEELUHRBLJR-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.90
Rot. Bonds5

About [2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethoxyphenyl)methanol

[2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethoxyphenyl)methanol (PubChem CID 123655992) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 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]-(2,6-dimethoxyphenyl)methanol.

Molecular Properties

Compound Name[2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethoxyphenyl)methanol
PubChem CID123655992
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name[2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethoxyphenyl)methanol
SMILESCOc1cccc(OC)c1C(O)N1CC2CN(c3nc4ccccc4o3)CC2C1
InChIInChI=1S/C22H25N3O4/c1-27-18-8-5-9-19(28-2)20(18)21(26)24-10-14-12-25(13-15(14)11-24)22-23-16-6-3-4-7-17(16)29-22/h3-9,14-15,21,26H,10-13H2,1-2H3
InChIKeyRMVOEELUHRBLJR-UHFFFAOYSA-N
XLogP2.90
TPSA71.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethoxyphenyl)methanol 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]-(2,6-dimethoxyphenyl)methanol?
The IUPAC name of [2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethoxyphenyl)methanol (CID 123655992) is [2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethoxyphenyl)methanol.
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]-(2,6-dimethoxyphenyl)methanol?
The canonical SMILES for [2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethoxyphenyl)methanol is COc1cccc(OC)c1C(O)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]-(2,6-dimethoxyphenyl)methanol?
The InChIKey is RMVOEELUHRBLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-27-18-8-5-9-19(28-2)20(18)21(26)24-10-14-12-25(13-15(14)11-24)22-23-16-6-3-4-7-17(16)29-22/h3-9,14-15,21,26H,10-13H2,1-2H3.
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]-(2,6-dimethoxyphenyl)methanol?
[2-(1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethoxyphenyl)methanol has a molecular weight of 395.46 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-(2,6-dimethoxyphenyl)methanol is sourced from PubChem (CID 123655992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).