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

C13H20N4O — CID 124816403

IUPAC(3aS,6aR)-5-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCCN1C[C@H]2CN(Cc3nccn3C)C[C@H]2C1=O
InChIInChI=1S/C13H20N4O/c1-3-17-7-10-6-16(8-11(10)13(17)18)9-12-14-4-5-15(12)2/h4-5,10-11H,3,6-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyIKWXPNHESIPJTB-GHMZBOCLSA-N
MW248.33 g/mol
LogP0.33
Rot. Bonds3

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

(3aS,6aR)-5-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 124816403) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is (3aS,6aR)-5-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aR)-5-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID124816403
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name(3aS,6aR)-5-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCCN1C[C@H]2CN(Cc3nccn3C)C[C@H]2C1=O
InChIInChI=1S/C13H20N4O/c1-3-17-7-10-6-16(8-11(10)13(17)18)9-12-14-4-5-15(12)2/h4-5,10-11H,3,6-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyIKWXPNHESIPJTB-GHMZBOCLSA-N
XLogP0.33
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aR)-5-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 124816403) is (3aS,6aR)-5-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aR)-5-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aR)-5-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is CCN1C[C@H]2CN(Cc3nccn3C)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-5-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is IKWXPNHESIPJTB-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H20N4O/c1-3-17-7-10-6-16(8-11(10)13(17)18)9-12-14-4-5-15(12)2/h4-5,10-11H,3,6-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of (3aS,6aR)-5-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aR)-5-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 248.33 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 124816403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).