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

C14H22N4O2 — CID 124821315

IUPAC(3aS,6aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOCCN1C[C@H]2CN(Cc3nccn3C)C[C@H]2C1=O
InChIInChI=1S/C14H22N4O2/c1-16-4-3-15-13(16)10-17-7-11-8-18(5-6-20-2)14(19)12(11)9-17/h3-4,11-12H,5-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyWLIKKQFQWIKIQF-VXGBXAGGSA-N
MW278.36 g/mol
LogP-0.04
Rot. Bonds5

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

(3aS,6aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 124821315) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (3aS,6aR)-5-(2-methoxyethyl)-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-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID124821315
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name(3aS,6aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOCCN1C[C@H]2CN(Cc3nccn3C)C[C@H]2C1=O
InChIInChI=1S/C14H22N4O2/c1-16-4-3-15-13(16)10-17-7-11-8-18(5-6-20-2)14(19)12(11)9-17/h3-4,11-12H,5-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyWLIKKQFQWIKIQF-VXGBXAGGSA-N
XLogP-0.04
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-5-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 124821315) is (3aS,6aR)-5-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is COCCN1C[C@H]2CN(Cc3nccn3C)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is WLIKKQFQWIKIQF-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-16-4-3-15-13(16)10-17-7-11-8-18(5-6-20-2)14(19)12(11)9-17/h3-4,11-12H,5-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (3aS,6aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 278.36 g/mol, XLogP of -0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 124821315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).