(3aS,6aS)-5-[[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

C19H22N4O3 — CID 170512760

IUPAC(3aS,6aS)-5-[[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESCOc1ncc(-c2ccc(CN3C[C@@H]4CNC(=O)[C@@H]4C3)cc2)c(OC)n1
InChIInChI=1S/C19H22N4O3/c1-25-18-15(8-21-19(22-18)26-2)13-5-3-12(4-6-13)9-23-10-14-7-20-17(24)16(14)11-23/h3-6,8,14,16H,7,9-11H2,1-2H3,(H,20,24)/t14-,16+/m0/s1
InChIKeyPERMMJVLASAGOB-GOEBONIOSA-N
MW354.41 g/mol
LogP1.34
Rot. Bonds5

About (3aS,6aS)-5-[[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

(3aS,6aS)-5-[[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (PubChem CID 170512760) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (3aS,6aS)-5-[[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aS)-5-[[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
PubChem CID170512760
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(3aS,6aS)-5-[[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESCOc1ncc(-c2ccc(CN3C[C@@H]4CNC(=O)[C@@H]4C3)cc2)c(OC)n1
InChIInChI=1S/C19H22N4O3/c1-25-18-15(8-21-19(22-18)26-2)13-5-3-12(4-6-13)9-23-10-14-7-20-17(24)16(14)11-23/h3-6,8,14,16H,7,9-11H2,1-2H3,(H,20,24)/t14-,16+/m0/s1
InChIKeyPERMMJVLASAGOB-GOEBONIOSA-N
XLogP1.34
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-5-[[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aS)-5-[[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (CID 170512760) is (3aS,6aS)-5-[[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aS)-5-[[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aS)-5-[[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is COc1ncc(-c2ccc(CN3C[C@@H]4CNC(=O)[C@@H]4C3)cc2)c(OC)n1.
What is the InChIKey of (3aS,6aS)-5-[[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is PERMMJVLASAGOB-GOEBONIOSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-25-18-15(8-21-19(22-18)26-2)13-5-3-12(4-6-13)9-23-10-14-7-20-17(24)16(14)11-23/h3-6,8,14,16H,7,9-11H2,1-2H3,(H,20,24)/t14-,16+/m0/s1.
What are the key properties of (3aS,6aS)-5-[[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
(3aS,6aS)-5-[[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 354.41 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[[4-(2,4-dimethoxypyrimidin-5-yl)phenyl]methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 170512760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).