(3aS,6aR)-3-acetyl-4-(4-chlorobenzoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione

C17H19ClN4O4 — CID 101177354

IUPAC(3aS,6aR)-3-acetyl-4-(4-chlorobenzoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione
SMILESCC(=O)N1C(=O)N(C)[C@]2(C)N(C)C(=O)N(C(=O)c3ccc(Cl)cc3)[C@]12C
InChIInChI=1S/C17H19ClN4O4/c1-10(23)21-14(25)19(4)16(2)17(21,3)22(15(26)20(16)5)13(24)11-6-8-12(18)9-7-11/h6-9H,1-5H3/t16-,17+/m1/s1
InChIKeyWATCOZRMPFUCTB-SJORKVTESA-N
MW378.82 g/mol
LogP2.19
Rot. Bonds1

About (3aS,6aR)-3-acetyl-4-(4-chlorobenzoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione

(3aS,6aR)-3-acetyl-4-(4-chlorobenzoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 101177354) has the molecular formula C17H19ClN4O4 and a molecular weight of 378.82 g/mol. Its IUPAC name is (3aS,6aR)-3-acetyl-4-(4-chlorobenzoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name(3aS,6aR)-3-acetyl-4-(4-chlorobenzoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione
PubChem CID101177354
Molecular FormulaC17H19ClN4O4
Molecular Weight378.82 g/mol
Exact Mass378.11
IUPAC Name(3aS,6aR)-3-acetyl-4-(4-chlorobenzoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione
SMILESCC(=O)N1C(=O)N(C)[C@]2(C)N(C)C(=O)N(C(=O)c3ccc(Cl)cc3)[C@]12C
InChIInChI=1S/C17H19ClN4O4/c1-10(23)21-14(25)19(4)16(2)17(21,3)22(15(26)20(16)5)13(24)11-6-8-12(18)9-7-11/h6-9H,1-5H3/t16-,17+/m1/s1
InChIKeyWATCOZRMPFUCTB-SJORKVTESA-N
XLogP2.19
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzoyl-9b-(4-chlorophenyl)-1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-one
CID 3490267
9b-(4-chlorophenyl)-1-(4-methylbenzoyl)-1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-one
CID 3724239
9b-(4-Chlorophenyl)-1-propanoyl-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 11416547
9b-(4-Chlorophenyl)-1-(3-methylbutanoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 59025913
(3S)-3-[[4-(4-chlorophenyl)benzoyl]-methylamino]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 44397288
(3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 511090
9b-(4-Chlorophenyl)-1-(2-cyclohexylacetyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 59025788
9b-(4-Chlorophenyl)-1-(cyclopropanecarbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 59025799
1-Acetyl-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 59025869
3-[9b-(4-Chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-3-oxopropanenitrile
CID 59025906
1-(4-Chlorobenzoyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 59026023
(4-Chlorophenyl)(4-isopropyl-1,4-diazocan-1-yl)methanone
CID 53319046

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-acetyl-4-(4-chlorobenzoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of (3aS,6aR)-3-acetyl-4-(4-chlorobenzoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione (CID 101177354) is (3aS,6aR)-3-acetyl-4-(4-chlorobenzoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for (3aS,6aR)-3-acetyl-4-(4-chlorobenzoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for (3aS,6aR)-3-acetyl-4-(4-chlorobenzoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione is CC(=O)N1C(=O)N(C)[C@]2(C)N(C)C(=O)N(C(=O)c3ccc(Cl)cc3)[C@]12C.
What is the InChIKey of (3aS,6aR)-3-acetyl-4-(4-chlorobenzoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is WATCOZRMPFUCTB-SJORKVTESA-N. The full InChI is InChI=1S/C17H19ClN4O4/c1-10(23)21-14(25)19(4)16(2)17(21,3)22(15(26)20(16)5)13(24)11-6-8-12(18)9-7-11/h6-9H,1-5H3/t16-,17+/m1/s1.
What are the key properties of (3aS,6aR)-3-acetyl-4-(4-chlorobenzoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione?
(3aS,6aR)-3-acetyl-4-(4-chlorobenzoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 378.82 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-acetyl-4-(4-chlorobenzoyl)-1,3a,6,6a-tetramethylimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 101177354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).