7-[4-(2,2-dimethoxyethylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid

C25H33N3O7S — CID 24793704

IUPAC7-[4-(2,2-dimethoxyethylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESCOC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CC(C)CC4)CC1)OC
InChIInChI=1S/C25H33N3O7S/c1-15-4-6-20-18(12-15)23(25(30)31)19-13-17(5-7-21(19)27-20)36(32,33)28-10-8-16(9-11-28)24(29)26-14-22(34-2)35-3/h5,7,13,15-16,22H,4,6,8-12,14H2,1-3H3,(H,26,29)(H,30,31)
InChIKeyWVRFGYIZBOGEKR-UHFFFAOYSA-N
MW519.62 g/mol
LogP2.19
Rot. Bonds8

About 7-[4-(2,2-dimethoxyethylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid

7-[4-(2,2-dimethoxyethylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (PubChem CID 24793704) has the molecular formula C25H33N3O7S and a molecular weight of 519.62 g/mol. Its IUPAC name is 7-[4-(2,2-dimethoxyethylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.

Molecular Properties

Compound Name7-[4-(2,2-dimethoxyethylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
PubChem CID24793704
Molecular FormulaC25H33N3O7S
Molecular Weight519.62 g/mol
Exact Mass519.20
IUPAC Name7-[4-(2,2-dimethoxyethylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESCOC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CC(C)CC4)CC1)OC
InChIInChI=1S/C25H33N3O7S/c1-15-4-6-20-18(12-15)23(25(30)31)19-13-17(5-7-21(19)27-20)36(32,33)28-10-8-16(9-11-28)24(29)26-14-22(34-2)35-3/h5,7,13,15-16,22H,4,6,8-12,14H2,1-3H3,(H,26,29)(H,30,31)
InChIKeyWVRFGYIZBOGEKR-UHFFFAOYSA-N
XLogP2.19
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,2-dimethoxyethylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The IUPAC name of 7-[4-(2,2-dimethoxyethylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (CID 24793704) is 7-[4-(2,2-dimethoxyethylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.
What is the SMILES notation for 7-[4-(2,2-dimethoxyethylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The canonical SMILES for 7-[4-(2,2-dimethoxyethylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is COC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CC(C)CC4)CC1)OC.
What is the InChIKey of 7-[4-(2,2-dimethoxyethylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The InChIKey is WVRFGYIZBOGEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O7S/c1-15-4-6-20-18(12-15)23(25(30)31)19-13-17(5-7-21(19)27-20)36(32,33)28-10-8-16(9-11-28)24(29)26-14-22(34-2)35-3/h5,7,13,15-16,22H,4,6,8-12,14H2,1-3H3,(H,26,29)(H,30,31).
What are the key properties of 7-[4-(2,2-dimethoxyethylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
7-[4-(2,2-dimethoxyethylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid has a molecular weight of 519.62 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,2-dimethoxyethylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is sourced from PubChem (CID 24793704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).