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

C10H14N4O4 — CID 832248

IUPAC(3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCC(=O)N1C(=O)N(C)[C@H]2[C@@H]1N(C)C(=O)N2C(C)=O
InChIInChI=1S/C10H14N4O4/c1-5(15)13-7-8(12(4)9(13)17)14(6(2)16)10(18)11(7)3/h7-8H,1-4H3/t7-,8-/m1/s1
InChIKeyPTCRLTDUDNUBEP-HTQZYQBOSA-N
MW254.25 g/mol
LogP-0.53
Rot. Bonds

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

(3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 832248) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is (3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name(3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
PubChem CID832248
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name(3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESCC(=O)N1C(=O)N(C)[C@H]2[C@@H]1N(C)C(=O)N2C(C)=O
InChIInChI=1S/C10H14N4O4/c1-5(15)13-7-8(12(4)9(13)17)14(6(2)16)10(18)11(7)3/h7-8H,1-4H3/t7-,8-/m1/s1
InChIKeyPTCRLTDUDNUBEP-HTQZYQBOSA-N
XLogP-0.53
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 646967
(3aR,6aR)-4,6-diacetyl-1,3-diethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 726237
(4R,5R)-1,3-diacetyl-4,5-ditert-butylimidazolidin-2-one
CID 101119809
(3aS,6aS)-3,6-diacetyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
CID 712333
3,5-diacetyl-3,5-diazatricyclo[5.3.0.02,6]decan-4-one
CID 12710759
(3aS,6aR)-3,4,6-tris(hydroxymethyl)-1-methyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 1254938
2,6-diacetyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione
CID 2832048
(4S)-3-acetyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 130192161
(3aS,6aR)-4-[2-[(3aS,6aS)-1,3,6-trimethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethyl]-1,3,6-trimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 124894058
(3aR,6aS)-1,3,4,6-tetramethyl-2,2-dioxo-3a,6a-dihydroimidazo[4,5-c][1,2,5]thiadiazol-5-one
CID 7206115
1-(2,3,5-trimethyl-2H-imidazol-1-yl)ethanone
CID 141071074
3-[(3aR,6aR)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]propanoate
CID 6921327

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of (3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione (CID 832248) is (3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for (3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for (3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is CC(=O)N1C(=O)N(C)[C@H]2[C@@H]1N(C)C(=O)N2C(C)=O.
What is the InChIKey of (3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is PTCRLTDUDNUBEP-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-5(15)13-7-8(12(4)9(13)17)14(6(2)16)10(18)11(7)3/h7-8H,1-4H3/t7-,8-/m1/s1.
What are the key properties of (3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione?
(3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 254.25 g/mol, XLogP of -0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 832248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).