3,6-bis(oxiran-2-ylmethyl)-3a,6a-diphenyl-1,4-dihydroimidazo[4,5-d]imidazole-2,5-dione

C22H22N4O4 — CID 122582880

IUPAC3,6-bis(oxiran-2-ylmethyl)-3a,6a-diphenyl-1,4-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESO=C1NC2(c3ccccc3)N(CC3CO3)C(=O)NC2(c2ccccc2)N1CC1CO1
InChIInChI=1S/C22H22N4O4/c27-19-23-21(15-7-3-1-4-8-15)22(16-9-5-2-6-10-16,26(19)12-18-14-30-18)24-20(28)25(21)11-17-13-29-17/h1-10,17-18H,11-14H2,(H,23,27)(H,24,28)
InChIKeyBRTWZOQOQPGUFM-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.54
Rot. Bonds6

About 3,6-bis(oxiran-2-ylmethyl)-3a,6a-diphenyl-1,4-dihydroimidazo[4,5-d]imidazole-2,5-dione

3,6-bis(oxiran-2-ylmethyl)-3a,6a-diphenyl-1,4-dihydroimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 122582880) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3,6-bis(oxiran-2-ylmethyl)-3a,6a-diphenyl-1,4-dihydroimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name3,6-bis(oxiran-2-ylmethyl)-3a,6a-diphenyl-1,4-dihydroimidazo[4,5-d]imidazole-2,5-dione
PubChem CID122582880
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name3,6-bis(oxiran-2-ylmethyl)-3a,6a-diphenyl-1,4-dihydroimidazo[4,5-d]imidazole-2,5-dione
SMILESO=C1NC2(c3ccccc3)N(CC3CO3)C(=O)NC2(c2ccccc2)N1CC1CO1
InChIInChI=1S/C22H22N4O4/c27-19-23-21(15-7-3-1-4-8-15)22(16-9-5-2-6-10-16,26(19)12-18-14-30-18)24-20(28)25(21)11-17-13-29-17/h1-10,17-18H,11-14H2,(H,23,27)(H,24,28)
InChIKeyBRTWZOQOQPGUFM-UHFFFAOYSA-N
XLogP1.54
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(oxiran-2-ylmethyl)-3a,6a-diphenyl-1,4-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 3,6-bis(oxiran-2-ylmethyl)-3a,6a-diphenyl-1,4-dihydroimidazo[4,5-d]imidazole-2,5-dione (CID 122582880) is 3,6-bis(oxiran-2-ylmethyl)-3a,6a-diphenyl-1,4-dihydroimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 3,6-bis(oxiran-2-ylmethyl)-3a,6a-diphenyl-1,4-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 3,6-bis(oxiran-2-ylmethyl)-3a,6a-diphenyl-1,4-dihydroimidazo[4,5-d]imidazole-2,5-dione is O=C1NC2(c3ccccc3)N(CC3CO3)C(=O)NC2(c2ccccc2)N1CC1CO1.
What is the InChIKey of 3,6-bis(oxiran-2-ylmethyl)-3a,6a-diphenyl-1,4-dihydroimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is BRTWZOQOQPGUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-19-23-21(15-7-3-1-4-8-15)22(16-9-5-2-6-10-16,26(19)12-18-14-30-18)24-20(28)25(21)11-17-13-29-17/h1-10,17-18H,11-14H2,(H,23,27)(H,24,28).
What are the key properties of 3,6-bis(oxiran-2-ylmethyl)-3a,6a-diphenyl-1,4-dihydroimidazo[4,5-d]imidazole-2,5-dione?
3,6-bis(oxiran-2-ylmethyl)-3a,6a-diphenyl-1,4-dihydroimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 406.44 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(oxiran-2-ylmethyl)-3a,6a-diphenyl-1,4-dihydroimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 122582880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).