(3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

C12H18N4O4 — CID 726237

IUPAC(3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCCN1C(=O)N(CC)[C@H]2[C@H]1N(C(C)=O)C(=O)N2C(C)=O
InChIInChI=1S/C12H18N4O4/c1-5-13-9-10(14(6-2)11(13)19)16(8(4)18)12(20)15(9)7(3)17/h9-10H,5-6H2,1-4H3/t9-,10-/m1/s1
InChIKeyHPGVPEBGABNICS-NXEZZACHSA-N
MW282.30 g/mol
LogP0.25
Rot. Bonds2

About (3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione

(3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 726237) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name(3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
PubChem CID726237
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name(3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCCN1C(=O)N(CC)[C@H]2[C@H]1N(C(C)=O)C(=O)N2C(C)=O
InChIInChI=1S/C12H18N4O4/c1-5-13-9-10(14(6-2)11(13)19)16(8(4)18)12(20)15(9)7(3)17/h9-10H,5-6H2,1-4H3/t9-,10-/m1/s1
InChIKeyHPGVPEBGABNICS-NXEZZACHSA-N
XLogP0.25
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aR,6aR)-4-(acetyloxymethyl)-1,3-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate
CID 829189
[4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate
CID 708399
(3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 832248
3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 646967
(4R,5R)-1,3-diacetyl-4,5-ditert-butylimidazolidin-2-one
CID 101119809
1,3-diethyl-4,5-dimethoxyimidazolidin-2-one
CID 143815400
1,4-diethyl-3,6-bis(piperidin-1-ylmethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 3665151
3,5-diacetyl-3,5-diazatricyclo[5.3.0.02,6]decan-4-one
CID 12710759
3,4-bis(butoxymethyl)-1,6-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 58468494
[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl acetate
CID 59141637
1-acetyl-4,5-dimethoxy-3-(methoxymethyl)imidazolidin-2-one
CID 20823505
(3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 1254938

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of (3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (CID 726237) is (3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for (3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for (3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is CCN1C(=O)N(CC)[C@H]2[C@H]1N(C(C)=O)C(=O)N2C(C)=O.
What is the InChIKey of (3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is HPGVPEBGABNICS-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-5-13-9-10(14(6-2)11(13)19)16(8(4)18)12(20)15(9)7(3)17/h9-10H,5-6H2,1-4H3/t9-,10-/m1/s1.
What are the key properties of (3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
(3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 282.30 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 726237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).