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

C29H33N3O5S — CID 20877668

IUPAC7-[4-[2-(4-methylphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESCc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CCCC5)CC2)cc1
InChIInChI=1S/C29H33N3O5S/c1-19-6-8-20(9-7-19)12-15-30-28(33)21-13-16-32(17-14-21)38(36,37)22-10-11-26-24(18-22)27(29(34)35)23-4-2-3-5-25(23)31-26/h6-11,18,21H,2-5,12-17H2,1H3,(H,30,33)(H,34,35)
InChIKeyLFRHYGIMYIUPIZ-UHFFFAOYSA-N
MW535.67 g/mol
LogP3.88
Rot. Bonds7

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

7-[4-[2-(4-methylphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (PubChem CID 20877668) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is 7-[4-[2-(4-methylphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.

Molecular Properties

Compound Name7-[4-[2-(4-methylphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
PubChem CID20877668
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC Name7-[4-[2-(4-methylphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESCc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CCCC5)CC2)cc1
InChIInChI=1S/C29H33N3O5S/c1-19-6-8-20(9-7-19)12-15-30-28(33)21-13-16-32(17-14-21)38(36,37)22-10-11-26-24(18-22)27(29(34)35)23-4-2-3-5-25(23)31-26/h6-11,18,21H,2-5,12-17H2,1H3,(H,30,33)(H,34,35)
InChIKeyLFRHYGIMYIUPIZ-UHFFFAOYSA-N
XLogP3.88
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(4-methylphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The IUPAC name of 7-[4-[2-(4-methylphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (CID 20877668) is 7-[4-[2-(4-methylphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.
What is the SMILES notation for 7-[4-[2-(4-methylphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The canonical SMILES for 7-[4-[2-(4-methylphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CCCC5)CC2)cc1.
What is the InChIKey of 7-[4-[2-(4-methylphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The InChIKey is LFRHYGIMYIUPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-19-6-8-20(9-7-19)12-15-30-28(33)21-13-16-32(17-14-21)38(36,37)22-10-11-26-24(18-22)27(29(34)35)23-4-2-3-5-25(23)31-26/h6-11,18,21H,2-5,12-17H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 7-[4-[2-(4-methylphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
7-[4-[2-(4-methylphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid has a molecular weight of 535.67 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(4-methylphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is sourced from PubChem (CID 20877668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).