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

C15H24N4O — CID 125248368

IUPAC(3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCC(C)CN1C[C@@H]2CN(Cc3nccn3C)C[C@H]2C1=O
InChIInChI=1S/C15H24N4O/c1-11(2)6-19-8-12-7-18(9-13(12)15(19)20)10-14-16-4-5-17(14)3/h4-5,11-13H,6-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyCXZLHUXMSUFHFQ-QWHCGFSZSA-N
MW276.38 g/mol
LogP0.97
Rot. Bonds4

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

(3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 125248368) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID125248368
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name(3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCC(C)CN1C[C@@H]2CN(Cc3nccn3C)C[C@H]2C1=O
InChIInChI=1S/C15H24N4O/c1-11(2)6-19-8-12-7-18(9-13(12)15(19)20)10-14-16-4-5-17(14)3/h4-5,11-13H,6-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyCXZLHUXMSUFHFQ-QWHCGFSZSA-N
XLogP0.97
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 125248368) is (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is CC(C)CN1C[C@@H]2CN(Cc3nccn3C)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is CXZLHUXMSUFHFQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H24N4O/c1-11(2)6-19-8-12-7-18(9-13(12)15(19)20)10-14-16-4-5-17(14)3/h4-5,11-13H,6-10H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 276.38 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 125248368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).