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

C28H37N3O5S — CID 53207010

IUPAC7-[4-[(2,3-dimethylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESCC1CCCC(NC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CCCC5)CC2)C1C
InChIInChI=1S/C28H37N3O5S/c1-17-6-5-9-23(18(17)2)30-27(32)19-12-14-31(15-13-19)37(35,36)20-10-11-25-22(16-20)26(28(33)34)21-7-3-4-8-24(21)29-25/h10-11,16-19,23H,3-9,12-15H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyIYCWBYBHILJJHI-UHFFFAOYSA-N
MW527.69 g/mol
LogP4.15
Rot. Bonds5

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

7-[4-[(2,3-dimethylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (PubChem CID 53207010) has the molecular formula C28H37N3O5S and a molecular weight of 527.69 g/mol. Its IUPAC name is 7-[4-[(2,3-dimethylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.

Molecular Properties

Compound Name7-[4-[(2,3-dimethylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
PubChem CID53207010
Molecular FormulaC28H37N3O5S
Molecular Weight527.69 g/mol
Exact Mass527.25
IUPAC Name7-[4-[(2,3-dimethylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESCC1CCCC(NC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CCCC5)CC2)C1C
InChIInChI=1S/C28H37N3O5S/c1-17-6-5-9-23(18(17)2)30-27(32)19-12-14-31(15-13-19)37(35,36)20-10-11-25-22(16-20)26(28(33)34)21-7-3-4-8-24(21)29-25/h10-11,16-19,23H,3-9,12-15H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyIYCWBYBHILJJHI-UHFFFAOYSA-N
XLogP4.15
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2,3-dimethylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The IUPAC name of 7-[4-[(2,3-dimethylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (CID 53207010) is 7-[4-[(2,3-dimethylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.
What is the SMILES notation for 7-[4-[(2,3-dimethylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The canonical SMILES for 7-[4-[(2,3-dimethylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is CC1CCCC(NC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CCCC5)CC2)C1C.
What is the InChIKey of 7-[4-[(2,3-dimethylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The InChIKey is IYCWBYBHILJJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5S/c1-17-6-5-9-23(18(17)2)30-27(32)19-12-14-31(15-13-19)37(35,36)20-10-11-25-22(16-20)26(28(33)34)21-7-3-4-8-24(21)29-25/h10-11,16-19,23H,3-9,12-15H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 7-[4-[(2,3-dimethylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
7-[4-[(2,3-dimethylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid has a molecular weight of 527.69 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2,3-dimethylcyclohexyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is sourced from PubChem (CID 53207010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).