4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid

C28H33N3O6S — CID 142457760

IUPAC4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESCC(C)(CCCOc1ccc2ncccc2c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C28H33N3O6S/c1-28(2,14-4-18-37-23-8-11-25-21(19-23)5-3-15-29-25)27(34)30-22-12-16-31(17-13-22)38(35,36)24-9-6-20(7-10-24)26(32)33/h3,5-11,15,19,22H,4,12-14,16-18H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyKZLRTRSBFZPXGT-UHFFFAOYSA-N
MW539.65 g/mol
LogP4.09
Rot. Bonds10

About 4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid

4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 142457760) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is 4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID142457760
Molecular FormulaC28H33N3O6S
Molecular Weight539.65 g/mol
Exact Mass539.21
IUPAC Name4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid
SMILESCC(C)(CCCOc1ccc2ncccc2c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C28H33N3O6S/c1-28(2,14-4-18-37-23-8-11-25-21(19-23)5-3-15-29-25)27(34)30-22-12-16-31(17-13-22)38(35,36)24-9-6-20(7-10-24)26(32)33/h3,5-11,15,19,22H,4,12-14,16-18H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyKZLRTRSBFZPXGT-UHFFFAOYSA-N
XLogP4.09
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid with MolForge

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Related Compounds

5-(3,4-difluorophenoxy)-2,2-dimethyl-N-(1-pyridin-3-ylsulfonylpiperidin-4-yl)pentanamide
CID 142457751
4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid
CID 142457500
N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-(4-methoxyphenoxy)-2,2-dimethylpentanamide
CID 142457747
5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide
CID 142457869
5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide
CID 142457941
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidin-4-yl]pentanamide
CID 142457488
quinolin-6-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 90450284
N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide
CID 142458060
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
N-[2-[[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-oxoethyl]benzamide
CID 108559760
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methylsulfonylbenzamide
CID 41171707
phenyl-[4-(3-quinolin-6-yloxypropyl)piperazin-1-yl]methanone
CID 45272100

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid (CID 142457760) is 4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid is CC(C)(CCCOc1ccc2ncccc2c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is KZLRTRSBFZPXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-28(2,14-4-18-37-23-8-11-25-21(19-23)5-3-15-29-25)27(34)30-22-12-16-31(17-13-22)38(35,36)24-9-6-20(7-10-24)26(32)33/h3,5-11,15,19,22H,4,12-14,16-18H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid?
4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 539.65 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 142457760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).