4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid

C28H34N2O6 — CID 44547026

IUPAC4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
SMILESCC1(C2(C)CC(C3OCc4cc(-c5ccc(C(=O)NCCO)cc5)ccc4O3)CCN2C(=O)O)CC1
InChIInChI=1S/C28H34N2O6/c1-27(10-11-27)28(2)16-21(9-13-30(28)26(33)34)25-35-17-22-15-20(7-8-23(22)36-25)18-3-5-19(6-4-18)24(32)29-12-14-31/h3-8,15,21,25,31H,9-14,16-17H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyYPSRMTWNMLPOKW-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.26
Rot. Bonds6

About 4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid

4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid (PubChem CID 44547026) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
PubChem CID44547026
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
SMILESCC1(C2(C)CC(C3OCc4cc(-c5ccc(C(=O)NCCO)cc5)ccc4O3)CCN2C(=O)O)CC1
InChIInChI=1S/C28H34N2O6/c1-27(10-11-27)28(2)16-21(9-13-30(28)26(33)34)25-35-17-22-15-20(7-8-23(22)36-25)18-3-5-19(6-4-18)24(32)29-12-14-31/h3-8,15,21,25,31H,9-14,16-17H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyYPSRMTWNMLPOKW-UHFFFAOYSA-N
XLogP4.26
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid with MolForge

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Related Compounds

4-[2-(1-tert-butylpiperidin-4-yl)-4H-1,3-benzodioxin-6-yl]-N-ethylbenzamide
CID 90895678
(1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
CID 69012974
ethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
CID 69012025
4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid
CID 90932699
4-[2-(1-benzoylpiperidin-4-yl)-4H-1,3-benzodioxin-6-yl]-N-[2-(furan-2-yl)ethyl]benzamide
CID 69082324
4-[6-[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid
CID 91089353
N-(2-hydroxyethyl)-2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-7-carboxamide
CID 94980333
N-(2-hydroxyethyl)-4-[1-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]benzotriazol-5-yl]benzamide
CID 57405422
2-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-3H-1-benzofuran-5-carboxamide
CID 110161407
N-(2-hydroxyethyl)-2-oxo-1,3-dihydroindole-5-carboxamide
CID 18765684
N-(2-hydroxyethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 110903134
N-[2-[(3,3-dimethylcyclopentyl)amino]ethyl]-4-methylbenzamide
CID 80706039

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid (CID 44547026) is 4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid is CC1(C2(C)CC(C3OCc4cc(-c5ccc(C(=O)NCCO)cc5)ccc4O3)CCN2C(=O)O)CC1.
What is the InChIKey of 4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The InChIKey is YPSRMTWNMLPOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-27(10-11-27)28(2)16-21(9-13-30(28)26(33)34)25-35-17-22-15-20(7-8-23(22)36-25)18-3-5-19(6-4-18)24(32)29-12-14-31/h3-8,15,21,25,31H,9-14,16-17H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid has a molecular weight of 494.59 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 44547026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).