10-(1,3-benzodioxol-5-ylmethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C32H35NO4 — CID 15993811

IUPAC10-(1,3-benzodioxol-5-ylmethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccc4c(c3)OCO4)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C32H35NO4/c1-19-6-9-21(10-7-19)28-29-22(13-31(2,3)15-24(29)34)33(23-14-32(4,5)16-25(35)30(23)28)17-20-8-11-26-27(12-20)37-18-36-26/h6-12,28H,13-18H2,1-5H3
InChIKeyQMMGLHWQUMQFKW-UHFFFAOYSA-N
MW497.64 g/mol
LogP6.61
Rot. Bonds3

About 10-(1,3-benzodioxol-5-ylmethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

10-(1,3-benzodioxol-5-ylmethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 15993811) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is 10-(1,3-benzodioxol-5-ylmethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name10-(1,3-benzodioxol-5-ylmethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
PubChem CID15993811
Molecular FormulaC32H35NO4
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC Name10-(1,3-benzodioxol-5-ylmethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccc4c(c3)OCO4)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C32H35NO4/c1-19-6-9-21(10-7-19)28-29-22(13-31(2,3)15-24(29)34)33(23-14-32(4,5)16-25(35)30(23)28)17-20-8-11-26-27(12-20)37-18-36-26/h6-12,28H,13-18H2,1-5H3
InChIKeyQMMGLHWQUMQFKW-UHFFFAOYSA-N
XLogP6.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate
CID 15995617
10-(2-hydroxyethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 5101871
3,3,6,6-tetramethyl-9-(4-methylphenyl)-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 22333792
10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 22333794
1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50773833
2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126259278
3-(1,3-benzodioxol-5-ylmethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 7277305
3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 985441
9-(4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 1072592
(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431627
ethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 5017504
(5S)-5-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 7359238

Frequently Asked Questions

What is the IUPAC name of 10-(1,3-benzodioxol-5-ylmethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The IUPAC name of 10-(1,3-benzodioxol-5-ylmethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 15993811) is 10-(1,3-benzodioxol-5-ylmethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 10-(1,3-benzodioxol-5-ylmethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The canonical SMILES for 10-(1,3-benzodioxol-5-ylmethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccc4c(c3)OCO4)C3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 10-(1,3-benzodioxol-5-ylmethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The InChIKey is QMMGLHWQUMQFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO4/c1-19-6-9-21(10-7-19)28-29-22(13-31(2,3)15-24(29)34)33(23-14-32(4,5)16-25(35)30(23)28)17-20-8-11-26-27(12-20)37-18-36-26/h6-12,28H,13-18H2,1-5H3.
What are the key properties of 10-(1,3-benzodioxol-5-ylmethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
10-(1,3-benzodioxol-5-ylmethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 497.64 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-benzodioxol-5-ylmethyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 15993811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).