dimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate

C11H16N4O6 — CID 617785

IUPACdimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate
SMILESCOC(=O)CCC(C(=O)OC)N1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C11H16N4O6/c1-20-6(16)4-3-5(9(17)21-2)15-8-7(13-11(15)19)12-10(18)14-8/h5,7-8H,3-4H2,1-2H3,(H,13,19)(H2,12,14,18)
InChIKeyOYHVLCWHNNXZOR-UHFFFAOYSA-N
MW300.27 g/mol
LogP-1.53
Rot. Bonds5

About dimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate

dimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate (PubChem CID 617785) has the molecular formula C11H16N4O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is dimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate
PubChem CID617785
Molecular FormulaC11H16N4O6
Molecular Weight300.27 g/mol
Exact Mass300.11
IUPAC Namedimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate
SMILESCOC(=O)CCC(C(=O)OC)N1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C11H16N4O6/c1-20-6(16)4-3-5(9(17)21-2)15-8-7(13-11(15)19)12-10(18)14-8/h5,7-8H,3-4H2,1-2H3,(H,13,19)(H2,12,14,18)
InChIKeyOYHVLCWHNNXZOR-UHFFFAOYSA-N
XLogP-1.53
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate
CID 7298356
(2R)-2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
CID 7282409
[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid
CID 103551568
dimethyl 2-(sulfanylamino)pentanedioate
CID 143531965
dimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate
CID 10685411
dimethyl 2-(1-methyl-2-oxobenzo[e]benzimidazol-3-yl)pentanedioate
CID 171084107
methyl (4R)-4-amino-4-cyclopropylbutanoate
CID 169118998
(2S)-5-methoxy-5-oxo-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680322
3-amino-5-methylpyrrolidin-2-one;methyl 4-methylpentanoate
CID 169191950
dimethyl 4-methylheptanedioate
CID 521222

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate?
The IUPAC name of dimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate (CID 617785) is dimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate.
What is the SMILES notation for dimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate?
The canonical SMILES for dimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate is COC(=O)CCC(C(=O)OC)N1C(=O)NC2NC(=O)NC21.
What is the InChIKey of dimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate?
The InChIKey is OYHVLCWHNNXZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O6/c1-20-6(16)4-3-5(9(17)21-2)15-8-7(13-11(15)19)12-10(18)14-8/h5,7-8H,3-4H2,1-2H3,(H,13,19)(H2,12,14,18).
What are the key properties of dimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate?
dimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate has a molecular weight of 300.27 g/mol, XLogP of -1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanedioate is sourced from PubChem (CID 617785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).