[(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone

C21H25N3O5 — CID 169416211

IUPAC[(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2C[C@@H]3CN(Cc4cccc5c4OCO5)C[C@]3(CO)C2)on1
InChIInChI=1S/C21H25N3O5/c1-2-16-6-18(29-22-16)20(26)24-9-15-8-23(10-21(15,11-24)12-25)7-14-4-3-5-17-19(14)28-13-27-17/h3-6,15,25H,2,7-13H2,1H3/t15-,21+/m0/s1
InChIKeyWPTLYFINCQLMTH-YCRPNKLZSA-N
MW399.45 g/mol
LogP1.53
Rot. Bonds5

About [(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone

[(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone (PubChem CID 169416211) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone
PubChem CID169416211
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2C[C@@H]3CN(Cc4cccc5c4OCO5)C[C@]3(CO)C2)on1
InChIInChI=1S/C21H25N3O5/c1-2-16-6-18(29-22-16)20(26)24-9-15-8-23(10-21(15,11-24)12-25)7-14-4-3-5-17-19(14)28-13-27-17/h3-6,15,25H,2,7-13H2,1H3/t15-,21+/m0/s1
InChIKeyWPTLYFINCQLMTH-YCRPNKLZSA-N
XLogP1.53
TPSA88.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone with MolForge

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Related Compounds

[(3aS,6aS)-3a-(hydroxymethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 166616327
[2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 137338799
5-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyrazin-2-one
CID 138382440
[3a-(hydroxymethyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 137345698
1-[2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 137342822
1-(1,3-benzodioxol-4-ylmethyl)-4-ethylpiperazine
CID 70905419
1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone
CID 138377659
3-[5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-(2-methylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]propanoic acid
CID 138385423
1-[4-[[(3aS,6aS)-3a-(hydroxymethyl)-5-(1H-pyrrole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]thiophen-2-yl]ethanone
CID 166615796
[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 72896122
[3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
CID 138380275
(3aR,6aR)-5-acetyl-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50949880

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone (CID 169416211) is [(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone is CCc1cc(C(=O)N2C[C@@H]3CN(Cc4cccc5c4OCO5)C[C@]3(CO)C2)on1.
What is the InChIKey of [(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone?
The InChIKey is WPTLYFINCQLMTH-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-2-16-6-18(29-22-16)20(26)24-9-15-8-23(10-21(15,11-24)12-25)7-14-4-3-5-17-19(14)28-13-27-17/h3-6,15,25H,2,7-13H2,1H3/t15-,21+/m0/s1.
What are the key properties of [(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone?
[(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone has a molecular weight of 399.45 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-2-(1,3-benzodioxol-4-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-ethyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 169416211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).