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

C25H31N3O5S — CID 5308241

IUPAC7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)N5CCCCC5)CC4)cc13)CCCC2
InChIInChI=1S/C25H31N3O5S/c29-24(27-12-4-1-5-13-27)17-10-14-28(15-11-17)34(32,33)18-8-9-22-20(16-18)23(25(30)31)19-6-2-3-7-21(19)26-22/h8-9,16-17H,1-7,10-15H2,(H,30,31)
InChIKeyMTYBWQHLBBYQTO-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.22
Rot. Bonds4

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

7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (PubChem CID 5308241) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.

Molecular Properties

Compound Name7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
PubChem CID5308241
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)N5CCCCC5)CC4)cc13)CCCC2
InChIInChI=1S/C25H31N3O5S/c29-24(27-12-4-1-5-13-27)17-10-14-28(15-11-17)34(32,33)18-8-9-22-20(16-18)23(25(30)31)19-6-2-3-7-21(19)26-22/h8-9,16-17H,1-7,10-15H2,(H,30,31)
InChIKeyMTYBWQHLBBYQTO-UHFFFAOYSA-N
XLogP3.22
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The IUPAC name of 7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (CID 5308241) is 7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.
What is the SMILES notation for 7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The canonical SMILES for 7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)N5CCCCC5)CC4)cc13)CCCC2.
What is the InChIKey of 7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The InChIKey is MTYBWQHLBBYQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c29-24(27-12-4-1-5-13-27)17-10-14-28(15-11-17)34(32,33)18-8-9-22-20(16-18)23(25(30)31)19-6-2-3-7-21(19)26-22/h8-9,16-17H,1-7,10-15H2,(H,30,31).
What are the key properties of 7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid has a molecular weight of 485.61 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is sourced from PubChem (CID 5308241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).