9-(3-benzyl-2-benzylsulfonylimidazol-4-yl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

C30H29N3O4S — CID 11512049

IUPAC9-(3-benzyl-2-benzylsulfonylimidazol-4-yl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESO=C1CCCC2=C1C(c1cnc(S(=O)(=O)Cc3ccccc3)n1Cc1ccccc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C30H29N3O4S/c34-25-15-7-13-22-27(25)29(28-23(32-22)14-8-16-26(28)35)24-17-31-30(33(24)18-20-9-3-1-4-10-20)38(36,37)19-21-11-5-2-6-12-21/h1-6,9-12,17,29,32H,7-8,13-16,18-19H2
InChIKeyGSYNHPFODHHQCH-UHFFFAOYSA-N
MW527.65 g/mol
LogP4.61
Rot. Bonds6

About 9-(3-benzyl-2-benzylsulfonylimidazol-4-yl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

9-(3-benzyl-2-benzylsulfonylimidazol-4-yl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (PubChem CID 11512049) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is 9-(3-benzyl-2-benzylsulfonylimidazol-4-yl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-(3-benzyl-2-benzylsulfonylimidazol-4-yl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
PubChem CID11512049
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC Name9-(3-benzyl-2-benzylsulfonylimidazol-4-yl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESO=C1CCCC2=C1C(c1cnc(S(=O)(=O)Cc3ccccc3)n1Cc1ccccc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C30H29N3O4S/c34-25-15-7-13-22-27(25)29(28-23(32-22)14-8-16-26(28)35)24-17-31-30(33(24)18-20-9-3-1-4-10-20)38(36,37)19-21-11-5-2-6-12-21/h1-6,9-12,17,29,32H,7-8,13-16,18-19H2
InChIKeyGSYNHPFODHHQCH-UHFFFAOYSA-N
XLogP4.61
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3-benzyl-2-benzylsulfonylimidazol-4-yl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The IUPAC name of 9-(3-benzyl-2-benzylsulfonylimidazol-4-yl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (CID 11512049) is 9-(3-benzyl-2-benzylsulfonylimidazol-4-yl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.
What is the SMILES notation for 9-(3-benzyl-2-benzylsulfonylimidazol-4-yl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The canonical SMILES for 9-(3-benzyl-2-benzylsulfonylimidazol-4-yl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is O=C1CCCC2=C1C(c1cnc(S(=O)(=O)Cc3ccccc3)n1Cc1ccccc1)C1=C(CCCC1=O)N2.
What is the InChIKey of 9-(3-benzyl-2-benzylsulfonylimidazol-4-yl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The InChIKey is GSYNHPFODHHQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c34-25-15-7-13-22-27(25)29(28-23(32-22)14-8-16-26(28)35)24-17-31-30(33(24)18-20-9-3-1-4-10-20)38(36,37)19-21-11-5-2-6-12-21/h1-6,9-12,17,29,32H,7-8,13-16,18-19H2.
What are the key properties of 9-(3-benzyl-2-benzylsulfonylimidazol-4-yl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
9-(3-benzyl-2-benzylsulfonylimidazol-4-yl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione has a molecular weight of 527.65 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-benzyl-2-benzylsulfonylimidazol-4-yl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is sourced from PubChem (CID 11512049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).