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

C12H18N4O — CID 114022794

IUPAC(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylimidazol-4-yl)methanone
SMILESCC1C2CNCC2CN1C(=O)c1cn(C)cn1
InChIInChI=1S/C12H18N4O/c1-8-10-4-13-3-9(10)5-16(8)12(17)11-6-15(2)7-14-11/h6-10,13H,3-5H2,1-2H3
InChIKeyPNHARPXBDPPGJZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.10
Rot. Bonds1

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

(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylimidazol-4-yl)methanone (PubChem CID 114022794) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is (4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylimidazol-4-yl)methanone
PubChem CID114022794
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylimidazol-4-yl)methanone
SMILESCC1C2CNCC2CN1C(=O)c1cn(C)cn1
InChIInChI=1S/C12H18N4O/c1-8-10-4-13-3-9(10)5-16(8)12(17)11-6-15(2)7-14-11/h6-10,13H,3-5H2,1-2H3
InChIKeyPNHARPXBDPPGJZ-UHFFFAOYSA-N
XLogP0.10
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylimidazol-4-yl)methanone?
The IUPAC name of (4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylimidazol-4-yl)methanone (CID 114022794) is (4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylimidazol-4-yl)methanone.
What is the SMILES notation for (4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylimidazol-4-yl)methanone?
The canonical SMILES for (4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylimidazol-4-yl)methanone is CC1C2CNCC2CN1C(=O)c1cn(C)cn1.
What is the InChIKey of (4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylimidazol-4-yl)methanone?
The InChIKey is PNHARPXBDPPGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-8-10-4-13-3-9(10)5-16(8)12(17)11-6-15(2)7-14-11/h6-10,13H,3-5H2,1-2H3.
What are the key properties of (4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylimidazol-4-yl)methanone?
(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylimidazol-4-yl)methanone has a molecular weight of 234.30 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylimidazol-4-yl)methanone is sourced from PubChem (CID 114022794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).