(3aS,6aR)-2-methyl-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3-one

C12H18N4O — CID 125249235

IUPAC(3aS,6aR)-2-methyl-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3-one
SMILESCN1C[C@H]2CN(Cc3nccn3C)C[C@H]2C1=O
InChIInChI=1S/C12H18N4O/c1-14-4-3-13-11(14)8-16-6-9-5-15(2)12(17)10(9)7-16/h3-4,9-10H,5-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyKRPKPGDAFRNDRU-VHSXEESVSA-N
MW234.30 g/mol
LogP-0.06
Rot. Bonds2

About (3aS,6aR)-2-methyl-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3-one

(3aS,6aR)-2-methyl-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3-one (PubChem CID 125249235) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is (3aS,6aR)-2-methyl-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aR)-2-methyl-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3-one
PubChem CID125249235
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name(3aS,6aR)-2-methyl-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3-one
SMILESCN1C[C@H]2CN(Cc3nccn3C)C[C@H]2C1=O
InChIInChI=1S/C12H18N4O/c1-14-4-3-13-11(14)8-16-6-9-5-15(2)12(17)10(9)7-16/h3-4,9-10H,5-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyKRPKPGDAFRNDRU-VHSXEESVSA-N
XLogP-0.06
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-methyl-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aR)-2-methyl-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3-one (CID 125249235) is (3aS,6aR)-2-methyl-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aR)-2-methyl-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aR)-2-methyl-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3-one is CN1C[C@H]2CN(Cc3nccn3C)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-2-methyl-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is KRPKPGDAFRNDRU-VHSXEESVSA-N. The full InChI is InChI=1S/C12H18N4O/c1-14-4-3-13-11(14)8-16-6-9-5-15(2)12(17)10(9)7-16/h3-4,9-10H,5-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (3aS,6aR)-2-methyl-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3-one?
(3aS,6aR)-2-methyl-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 234.30 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-methyl-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 125249235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).