4-ethyl-5-[(3-methylimidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C13H22N4 — CID 66209062

IUPAC4-ethyl-5-[(3-methylimidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1Cc1cncn1C
InChIInChI=1S/C13H22N4/c1-3-13-12-6-14-4-10(12)7-17(13)8-11-5-15-9-16(11)2/h5,9-10,12-14H,3-4,6-8H2,1-2H3
InChIKeyYHOZEURTPZLENU-UHFFFAOYSA-N
MW234.35 g/mol
LogP0.85
Rot. Bonds3

About 4-ethyl-5-[(3-methylimidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

4-ethyl-5-[(3-methylimidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66209062) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 4-ethyl-5-[(3-methylimidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-[(3-methylimidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66209062
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name4-ethyl-5-[(3-methylimidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1Cc1cncn1C
InChIInChI=1S/C13H22N4/c1-3-13-12-6-14-4-10(12)7-17(13)8-11-5-15-9-16(11)2/h5,9-10,12-14H,3-4,6-8H2,1-2H3
InChIKeyYHOZEURTPZLENU-UHFFFAOYSA-N
XLogP0.85
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[(3-methylimidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-[(3-methylimidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66209062) is 4-ethyl-5-[(3-methylimidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-[(3-methylimidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-[(3-methylimidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1Cc1cncn1C.
What is the InChIKey of 4-ethyl-5-[(3-methylimidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is YHOZEURTPZLENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-3-13-12-6-14-4-10(12)7-17(13)8-11-5-15-9-16(11)2/h5,9-10,12-14H,3-4,6-8H2,1-2H3.
What are the key properties of 4-ethyl-5-[(3-methylimidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-[(3-methylimidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 234.35 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[(3-methylimidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66209062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).