(6Z)-1-acetyl-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzyl-2H-imidazo[1,2-a]imidazole-3,5-dione

C22H17N3O5 — CID 6035335

IUPAC(6Z)-1-acetyl-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzyl-2H-imidazo[1,2-a]imidazole-3,5-dione
SMILESCC(=O)N1C2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C(=O)C1Cc1ccccc1
InChIInChI=1S/C22H17N3O5/c1-13(26)24-17(10-14-5-3-2-4-6-14)21(28)25-20(27)16(23-22(24)25)9-15-7-8-18-19(11-15)30-12-29-18/h2-9,11,17H,10,12H2,1H3/b16-9-
InChIKeyJLTURDPMQZKXAR-SXGWCWSVSA-N
MW403.39 g/mol
LogP1.95
Rot. Bonds3

About (6Z)-1-acetyl-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzyl-2H-imidazo[1,2-a]imidazole-3,5-dione

(6Z)-1-acetyl-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzyl-2H-imidazo[1,2-a]imidazole-3,5-dione (PubChem CID 6035335) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is (6Z)-1-acetyl-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzyl-2H-imidazo[1,2-a]imidazole-3,5-dione.

Molecular Properties

Compound Name(6Z)-1-acetyl-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzyl-2H-imidazo[1,2-a]imidazole-3,5-dione
PubChem CID6035335
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name(6Z)-1-acetyl-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzyl-2H-imidazo[1,2-a]imidazole-3,5-dione
SMILESCC(=O)N1C2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C(=O)C1Cc1ccccc1
InChIInChI=1S/C22H17N3O5/c1-13(26)24-17(10-14-5-3-2-4-6-14)21(28)25-20(27)16(23-22(24)25)9-15-7-8-18-19(11-15)30-12-29-18/h2-9,11,17H,10,12H2,1H3/b16-9-
InChIKeyJLTURDPMQZKXAR-SXGWCWSVSA-N
XLogP1.95
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504255
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)imidazol-4-one
CID 6109146
1,4-diacetyl-3,6-dibenzylpiperazine-2,5-dione
CID 4680633
2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid
CID 102287431
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
CID 53294671
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide
CID 46689245
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one
CID 25183891
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 6307576
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 87048159
4-[2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 53290831
2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458312
5-(3-phenylprop-1-enyl)-1,3-benzodioxole
CID 154074400

Frequently Asked Questions

What is the IUPAC name of (6Z)-1-acetyl-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzyl-2H-imidazo[1,2-a]imidazole-3,5-dione?
The IUPAC name of (6Z)-1-acetyl-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzyl-2H-imidazo[1,2-a]imidazole-3,5-dione (CID 6035335) is (6Z)-1-acetyl-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzyl-2H-imidazo[1,2-a]imidazole-3,5-dione.
What is the SMILES notation for (6Z)-1-acetyl-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzyl-2H-imidazo[1,2-a]imidazole-3,5-dione?
The canonical SMILES for (6Z)-1-acetyl-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzyl-2H-imidazo[1,2-a]imidazole-3,5-dione is CC(=O)N1C2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C(=O)C1Cc1ccccc1.
What is the InChIKey of (6Z)-1-acetyl-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzyl-2H-imidazo[1,2-a]imidazole-3,5-dione?
The InChIKey is JLTURDPMQZKXAR-SXGWCWSVSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-13(26)24-17(10-14-5-3-2-4-6-14)21(28)25-20(27)16(23-22(24)25)9-15-7-8-18-19(11-15)30-12-29-18/h2-9,11,17H,10,12H2,1H3/b16-9-.
What are the key properties of (6Z)-1-acetyl-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzyl-2H-imidazo[1,2-a]imidazole-3,5-dione?
(6Z)-1-acetyl-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzyl-2H-imidazo[1,2-a]imidazole-3,5-dione has a molecular weight of 403.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-1-acetyl-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzyl-2H-imidazo[1,2-a]imidazole-3,5-dione is sourced from PubChem (CID 6035335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).