1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone

C25H27N3O5S — CID 146490533

IUPAC1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
SMILESCN1CCOc2ccc(C(O)C(=O)N3CC4=C(CN(Sc5ccc6c(c5)OCCO6)C4)C3)cc21
InChIInChI=1S/C25H27N3O5S/c1-26-6-7-31-21-4-2-16(10-20(21)26)24(29)25(30)27-12-17-14-28(15-18(17)13-27)34-19-3-5-22-23(11-19)33-9-8-32-22/h2-5,10-11,24,29H,6-9,12-15H2,1H3
InChIKeyYJDRFWXRFKOXEO-UHFFFAOYSA-N
MW481.57 g/mol
LogP2.48
Rot. Bonds4

About 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone

1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone (PubChem CID 146490533) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
PubChem CID146490533
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
SMILESCN1CCOc2ccc(C(O)C(=O)N3CC4=C(CN(Sc5ccc6c(c5)OCCO6)C4)C3)cc21
InChIInChI=1S/C25H27N3O5S/c1-26-6-7-31-21-4-2-16(10-20(21)26)24(29)25(30)27-12-17-14-28(15-18(17)13-27)34-19-3-5-22-23(11-19)33-9-8-32-22/h2-5,10-11,24,29H,6-9,12-15H2,1H3
InChIKeyYJDRFWXRFKOXEO-UHFFFAOYSA-N
XLogP2.48
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one
CID 138637324
1-[5-[4-(difluoromethoxy)phenyl]sulfanyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 146530315
(1R)-2-amino-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol
CID 95941521
(2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one
CID 146530092
(1S)-3-amino-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-ol
CID 95941519
(2S)-2-(3-bromophenyl)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone
CID 146490806
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 171797905
1-(4-benzylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
CID 4561887
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)ethanone
CID 166625903
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pentan-3-ylacetamide
CID 7457789
6-[(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)sulfanyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 138637555

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone?
The IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone (CID 146490533) is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone.
What is the SMILES notation for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone?
The canonical SMILES for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone is CN1CCOc2ccc(C(O)C(=O)N3CC4=C(CN(Sc5ccc6c(c5)OCCO6)C4)C3)cc21.
What is the InChIKey of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone?
The InChIKey is YJDRFWXRFKOXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-26-6-7-31-21-4-2-16(10-20(21)26)24(29)25(30)27-12-17-14-28(15-18(17)13-27)34-19-3-5-22-23(11-19)33-9-8-32-22/h2-5,10-11,24,29H,6-9,12-15H2,1H3.
What are the key properties of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone?
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone has a molecular weight of 481.57 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone is sourced from PubChem (CID 146490533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).