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

C14H18N4O — CID 124792581

IUPAC(3aS,6aR)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C1[C@@H]2CN(c3cnccn3)C[C@@H]2CN1CC1CC1
InChIInChI=1S/C14H18N4O/c19-14-12-9-17(13-5-15-3-4-16-13)7-11(12)8-18(14)6-10-1-2-10/h3-5,10-12H,1-2,6-9H2/t11-,12-/m1/s1
InChIKeyJEMWCBYQUJOBNW-VXGBXAGGSA-N
MW258.32 g/mol
LogP0.78
Rot. Bonds3

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

(3aS,6aR)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 124792581) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is (3aS,6aR)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aR)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID124792581
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name(3aS,6aR)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C1[C@@H]2CN(c3cnccn3)C[C@@H]2CN1CC1CC1
InChIInChI=1S/C14H18N4O/c19-14-12-9-17(13-5-15-3-4-16-13)7-11(12)8-18(14)6-10-1-2-10/h3-5,10-12H,1-2,6-9H2/t11-,12-/m1/s1
InChIKeyJEMWCBYQUJOBNW-VXGBXAGGSA-N
XLogP0.78
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aR)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 124792581) is (3aS,6aR)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aR)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aR)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is O=C1[C@@H]2CN(c3cnccn3)C[C@@H]2CN1CC1CC1.
What is the InChIKey of (3aS,6aR)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is JEMWCBYQUJOBNW-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H18N4O/c19-14-12-9-17(13-5-15-3-4-16-13)7-11(12)8-18(14)6-10-1-2-10/h3-5,10-12H,1-2,6-9H2/t11-,12-/m1/s1.
What are the key properties of (3aS,6aR)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aR)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 258.32 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(cyclopropylmethyl)-2-pyrazin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 124792581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).