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

C26H35N3O6S — CID 92667303

IUPAC(2R)-7-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESCCOCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)C[C@H](C)CC4)CC1
InChIInChI=1S/C26H35N3O6S/c1-3-35-14-4-11-27-25(30)18-9-12-29(13-10-18)36(33,34)19-6-8-23-21(16-19)24(26(31)32)20-15-17(2)5-7-22(20)28-23/h6,8,16-18H,3-5,7,9-15H2,1-2H3,(H,27,30)(H,31,32)/t17-/m1/s1
InChIKeyMCRJYTHTAWOBSU-QGZVFWFLSA-N
MW517.65 g/mol
LogP3.00
Rot. Bonds9

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

(2R)-7-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (PubChem CID 92667303) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is (2R)-7-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.

Molecular Properties

Compound Name(2R)-7-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
PubChem CID92667303
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Name(2R)-7-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESCCOCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)C[C@H](C)CC4)CC1
InChIInChI=1S/C26H35N3O6S/c1-3-35-14-4-11-27-25(30)18-9-12-29(13-10-18)36(33,34)19-6-8-23-21(16-19)24(26(31)32)20-15-17(2)5-7-22(20)28-23/h6,8,16-18H,3-5,7,9-15H2,1-2H3,(H,27,30)(H,31,32)/t17-/m1/s1
InChIKeyMCRJYTHTAWOBSU-QGZVFWFLSA-N
XLogP3.00
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-7-[4-(cyclopropylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 92667295
(2R)-2-methyl-7-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 92667299
1-(3,4-dimethylphenyl)sulfonyl-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 26776108
N-(3-ethoxypropyl)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 86988855
7-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 53207007
7-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 20888184
N-(3-ethoxypropyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 27680479
5-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119179323
N-(3-butoxypropyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 27682716
N-butyl-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26590850
N-butyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2188546
3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide
CID 38704329

Frequently Asked Questions

What is the IUPAC name of (2R)-7-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The IUPAC name of (2R)-7-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (CID 92667303) is (2R)-7-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.
What is the SMILES notation for (2R)-7-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The canonical SMILES for (2R)-7-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is CCOCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)C[C@H](C)CC4)CC1.
What is the InChIKey of (2R)-7-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The InChIKey is MCRJYTHTAWOBSU-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-3-35-14-4-11-27-25(30)18-9-12-29(13-10-18)36(33,34)19-6-8-23-21(16-19)24(26(31)32)20-15-17(2)5-7-22(20)28-23/h6,8,16-18H,3-5,7,9-15H2,1-2H3,(H,27,30)(H,31,32)/t17-/m1/s1.
What are the key properties of (2R)-7-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
(2R)-7-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid has a molecular weight of 517.65 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is sourced from PubChem (CID 92667303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).