[(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate

C14H22N4O6 — CID 829189

IUPAC[(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate
SMILESCCN1C(=O)N(CC)[C@H]2[C@H]1N(COC(C)=O)C(=O)N2COC(C)=O
InChIInChI=1S/C14H22N4O6/c1-5-15-11-12(16(6-2)13(15)21)18(8-24-10(4)20)14(22)17(11)7-23-9(3)19/h11-12H,5-8H2,1-4H3/t11-,12-/m1/s1
InChIKeyAABIMXKZIZNKNW-VXGBXAGGSA-N
MW342.35 g/mol
LogP0.19
Rot. Bonds6

About [(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate

[(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate (PubChem CID 829189) has the molecular formula C14H22N4O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is [(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate
PubChem CID829189
Molecular FormulaC14H22N4O6
Molecular Weight342.35 g/mol
Exact Mass342.15
IUPAC Name[(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate
SMILESCCN1C(=O)N(CC)[C@H]2[C@H]1N(COC(C)=O)C(=O)N2COC(C)=O
InChIInChI=1S/C14H22N4O6/c1-5-15-11-12(16(6-2)13(15)21)18(8-24-10(4)20)14(22)17(11)7-23-9(3)19/h11-12H,5-8H2,1-4H3/t11-,12-/m1/s1
InChIKeyAABIMXKZIZNKNW-VXGBXAGGSA-N
XLogP0.19
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate?
The IUPAC name of [(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate (CID 829189) is [(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate.
What is the SMILES notation for [(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate?
The canonical SMILES for [(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate is CCN1C(=O)N(CC)[C@H]2[C@H]1N(COC(C)=O)C(=O)N2COC(C)=O.
What is the InChIKey of [(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate?
The InChIKey is AABIMXKZIZNKNW-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H22N4O6/c1-5-15-11-12(16(6-2)13(15)21)18(8-24-10(4)20)14(22)17(11)7-23-9(3)19/h11-12H,5-8H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of [(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate?
[(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate has a molecular weight of 342.35 g/mol, XLogP of 0.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate is sourced from PubChem (CID 829189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).