9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione

C26H29N3O2 — CID 54431458

IUPAC9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)C2C(=NC3=C(C(=O)CC(C)(C)C3)C2c2cccc(-n3ccnc3)c2)C1
InChIInChI=1S/C26H29N3O2/c1-25(2)11-18-23(20(30)13-25)22(24-19(28-18)12-26(3,4)14-21(24)31)16-6-5-7-17(10-16)29-9-8-27-15-29/h5-10,15,22-23H,11-14H2,1-4H3
InChIKeyWHTPJUAVOWDMSK-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.06
Rot. Bonds2

About 9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione

9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione (PubChem CID 54431458) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
PubChem CID54431458
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)C2C(=NC3=C(C(=O)CC(C)(C)C3)C2c2cccc(-n3ccnc3)c2)C1
InChIInChI=1S/C26H29N3O2/c1-25(2)11-18-23(20(30)13-25)22(24-19(28-18)12-26(3,4)14-21(24)31)16-6-5-7-17(10-16)29-9-8-27-15-29/h5-10,15,22-23H,11-14H2,1-4H3
InChIKeyWHTPJUAVOWDMSK-UHFFFAOYSA-N
XLogP5.06
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione with MolForge

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Related Compounds

(9R)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7014014
(8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 11860928
(9R)-9-(2,3-dimethoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7313199
(10R)-10-(3-fluorophenyl)-7,7-dimethyl-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 7188711
methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 91929337
(4R)-4-(2-fluorophenyl)-7,7-dimethyl-2-phenyl-4,4a,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 6984294
4-(3-imidazol-1-ylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylic acid
CID 18956972
2-imidazol-1-yl-5,5-dimethylcyclohexane-1,3-dione
CID 175475456
(10S)-10-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 6967373
(10S)-7,7-dimethyl-10-(4-methylphenyl)-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 7064451
1-(3-tert-butylphenyl)imidazole
CID 59332766
(6S)-9,9-dimethyl-6-phenyl-3,6,8,10-tetrahydro-2H-[1,3]thiazino[2,3-b]quinazoline-4,7-dione
CID 2324815

Frequently Asked Questions

What is the IUPAC name of 9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
The IUPAC name of 9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione (CID 54431458) is 9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione.
What is the SMILES notation for 9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
The canonical SMILES for 9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione is CC1(C)CC(=O)C2C(=NC3=C(C(=O)CC(C)(C)C3)C2c2cccc(-n3ccnc3)c2)C1.
What is the InChIKey of 9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
The InChIKey is WHTPJUAVOWDMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-25(2)11-18-23(20(30)13-25)22(24-19(28-18)12-26(3,4)14-21(24)31)16-6-5-7-17(10-16)29-9-8-27-15-29/h5-10,15,22-23H,11-14H2,1-4H3.
What are the key properties of 9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione has a molecular weight of 415.54 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione is sourced from PubChem (CID 54431458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).