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

C29H33N3O5S — CID 20877664

IUPAC2-methyl-7-[4-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESCC1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)NC(C)c5ccccc5)CC4)cc3c(C(=O)O)c2C1
InChIInChI=1S/C29H33N3O5S/c1-18-8-10-25-23(16-18)27(29(34)35)24-17-22(9-11-26(24)31-25)38(36,37)32-14-12-21(13-15-32)28(33)30-19(2)20-6-4-3-5-7-20/h3-7,9,11,17-19,21H,8,10,12-16H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyWKMJOJSARSIMPK-UHFFFAOYSA-N
MW535.67 g/mol
LogP4.34
Rot. Bonds6

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

2-methyl-7-[4-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (PubChem CID 20877664) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-methyl-7-[4-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.

Molecular Properties

Compound Name2-methyl-7-[4-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
PubChem CID20877664
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC Name2-methyl-7-[4-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESCC1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)NC(C)c5ccccc5)CC4)cc3c(C(=O)O)c2C1
InChIInChI=1S/C29H33N3O5S/c1-18-8-10-25-23(16-18)27(29(34)35)24-17-22(9-11-26(24)31-25)38(36,37)32-14-12-21(13-15-32)28(33)30-19(2)20-6-4-3-5-7-20/h3-7,9,11,17-19,21H,8,10,12-16H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyWKMJOJSARSIMPK-UHFFFAOYSA-N
XLogP4.34
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[4-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The IUPAC name of 2-methyl-7-[4-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (CID 20877664) is 2-methyl-7-[4-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.
What is the SMILES notation for 2-methyl-7-[4-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The canonical SMILES for 2-methyl-7-[4-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is CC1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)NC(C)c5ccccc5)CC4)cc3c(C(=O)O)c2C1.
What is the InChIKey of 2-methyl-7-[4-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The InChIKey is WKMJOJSARSIMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-18-8-10-25-23(16-18)27(29(34)35)24-17-22(9-11-26(24)31-25)38(36,37)32-14-12-21(13-15-32)28(33)30-19(2)20-6-4-3-5-7-20/h3-7,9,11,17-19,21H,8,10,12-16H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 2-methyl-7-[4-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
2-methyl-7-[4-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid has a molecular weight of 535.67 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[4-(1-phenylethylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is sourced from PubChem (CID 20877664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).