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

C30H35N3O7S — CID 24791421

IUPAC7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CCCC5)CC2)cc1OC
InChIInChI=1S/C30H35N3O7S/c1-39-26-10-7-19(17-27(26)40-2)11-14-31-29(34)20-12-15-33(16-13-20)41(37,38)21-8-9-25-23(18-21)28(30(35)36)22-5-3-4-6-24(22)32-25/h7-10,17-18,20H,3-6,11-16H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyISVPAXDOGVXCMS-UHFFFAOYSA-N
MW581.69 g/mol
LogP3.59
Rot. Bonds9

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

7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (PubChem CID 24791421) has the molecular formula C30H35N3O7S and a molecular weight of 581.69 g/mol. Its IUPAC name is 7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.

Molecular Properties

Compound Name7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
PubChem CID24791421
Molecular FormulaC30H35N3O7S
Molecular Weight581.69 g/mol
Exact Mass581.22
IUPAC Name7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
SMILESCOc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CCCC5)CC2)cc1OC
InChIInChI=1S/C30H35N3O7S/c1-39-26-10-7-19(17-27(26)40-2)11-14-31-29(34)20-12-15-33(16-13-20)41(37,38)21-8-9-25-23(18-21)28(30(35)36)22-5-3-4-6-24(22)32-25/h7-10,17-18,20H,3-6,11-16H2,1-2H3,(H,31,34)(H,35,36)
InChIKeyISVPAXDOGVXCMS-UHFFFAOYSA-N
XLogP3.59
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The IUPAC name of 7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid (CID 24791421) is 7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid.
What is the SMILES notation for 7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The canonical SMILES for 7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CCCC5)CC2)cc1OC.
What is the InChIKey of 7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
The InChIKey is ISVPAXDOGVXCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7S/c1-39-26-10-7-19(17-27(26)40-2)11-14-31-29(34)20-12-15-33(16-13-20)41(37,38)21-8-9-25-23(18-21)28(30(35)36)22-5-3-4-6-24(22)32-25/h7-10,17-18,20H,3-6,11-16H2,1-2H3,(H,31,34)(H,35,36).
What are the key properties of 7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid?
7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid has a molecular weight of 581.69 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid is sourced from PubChem (CID 24791421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).