6-(aziridin-1-yl)-3,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione;6-(aziridin-1-yl)-7-methyl-1,2-dihydropyrrolo[1,2-a]benzimidazole-3,5,8-trione;methane

C28H30N6O5 — CID 157254876

IUPAC6-(aziridin-1-yl)-3,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione;6-(aziridin-1-yl)-7-methyl-1,2-dihydropyrrolo[1,2-a]benzimidazole-3,5,8-trione;methane
SMILESC.CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3=O.CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3C
InChIInChI=1S/C14H15N3O2.C13H11N3O3.CH4/c1-7-3-4-17-11-9(15-14(7)17)13(19)10(16-5-6-16)8(2)12(11)18;1-6-9(15-4-5-15)12(19)8-10(11(6)18)16-3-2-7(17)13(16)14-8;/h7H,3-6H2,1-2H3;2-5H2,1H3;1H4
InChIKeyAWTQZBXVLNIPHO-UHFFFAOYSA-N
MW530.59 g/mol
LogP2.43
Rot. Bonds2

About 6-(aziridin-1-yl)-3,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione;6-(aziridin-1-yl)-7-methyl-1,2-dihydropyrrolo[1,2-a]benzimidazole-3,5,8-trione;methane

6-(aziridin-1-yl)-3,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione;6-(aziridin-1-yl)-7-methyl-1,2-dihydropyrrolo[1,2-a]benzimidazole-3,5,8-trione;methane (PubChem CID 157254876) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is 6-(aziridin-1-yl)-3,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione;6-(aziridin-1-yl)-7-methyl-1,2-dihydropyrrolo[1,2-a]benzimidazole-3,5,8-trione;methane.

Molecular Properties

Compound Name6-(aziridin-1-yl)-3,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione;6-(aziridin-1-yl)-7-methyl-1,2-dihydropyrrolo[1,2-a]benzimidazole-3,5,8-trione;methane
PubChem CID157254876
Molecular FormulaC28H30N6O5
Molecular Weight530.59 g/mol
Exact Mass530.23
IUPAC Name6-(aziridin-1-yl)-3,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione;6-(aziridin-1-yl)-7-methyl-1,2-dihydropyrrolo[1,2-a]benzimidazole-3,5,8-trione;methane
SMILESC.CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3=O.CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3C
InChIInChI=1S/C14H15N3O2.C13H11N3O3.CH4/c1-7-3-4-17-11-9(15-14(7)17)13(19)10(16-5-6-16)8(2)12(11)18;1-6-9(15-4-5-15)12(19)8-10(11(6)18)16-3-2-7(17)13(16)14-8;/h7H,3-6H2,1-2H3;2-5H2,1H3;1H4
InChIKeyAWTQZBXVLNIPHO-UHFFFAOYSA-N
XLogP2.43
TPSA127.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(aziridin-1-yl)-3,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione;6-(aziridin-1-yl)-7-methyl-1,2-dihydropyrrolo[1,2-a]benzimidazole-3,5,8-trione;methane?
The IUPAC name of 6-(aziridin-1-yl)-3,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione;6-(aziridin-1-yl)-7-methyl-1,2-dihydropyrrolo[1,2-a]benzimidazole-3,5,8-trione;methane (CID 157254876) is 6-(aziridin-1-yl)-3,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione;6-(aziridin-1-yl)-7-methyl-1,2-dihydropyrrolo[1,2-a]benzimidazole-3,5,8-trione;methane.
What is the SMILES notation for 6-(aziridin-1-yl)-3,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione;6-(aziridin-1-yl)-7-methyl-1,2-dihydropyrrolo[1,2-a]benzimidazole-3,5,8-trione;methane?
The canonical SMILES for 6-(aziridin-1-yl)-3,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione;6-(aziridin-1-yl)-7-methyl-1,2-dihydropyrrolo[1,2-a]benzimidazole-3,5,8-trione;methane is C.CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3=O.CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3C.
What is the InChIKey of 6-(aziridin-1-yl)-3,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione;6-(aziridin-1-yl)-7-methyl-1,2-dihydropyrrolo[1,2-a]benzimidazole-3,5,8-trione;methane?
The InChIKey is AWTQZBXVLNIPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2.C13H11N3O3.CH4/c1-7-3-4-17-11-9(15-14(7)17)13(19)10(16-5-6-16)8(2)12(11)18;1-6-9(15-4-5-15)12(19)8-10(11(6)18)16-3-2-7(17)13(16)14-8;/h7H,3-6H2,1-2H3;2-5H2,1H3;1H4.
What are the key properties of 6-(aziridin-1-yl)-3,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione;6-(aziridin-1-yl)-7-methyl-1,2-dihydropyrrolo[1,2-a]benzimidazole-3,5,8-trione;methane?
6-(aziridin-1-yl)-3,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione;6-(aziridin-1-yl)-7-methyl-1,2-dihydropyrrolo[1,2-a]benzimidazole-3,5,8-trione;methane has a molecular weight of 530.59 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aziridin-1-yl)-3,7-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-5,8-dione;6-(aziridin-1-yl)-7-methyl-1,2-dihydropyrrolo[1,2-a]benzimidazole-3,5,8-trione;methane is sourced from PubChem (CID 157254876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).