3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid

C25H28N2O7 — CID 18417488

IUPAC3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
SMILESCOc1ccc(C2CN(C(=O)N3CCOCC3)CC(c3ccc4c(c3)OCO4)C2C(=O)O)cc1
InChIInChI=1S/C25H28N2O7/c1-31-18-5-2-16(3-6-18)19-13-27(25(30)26-8-10-32-11-9-26)14-20(23(19)24(28)29)17-4-7-21-22(12-17)34-15-33-21/h2-7,12,19-20,23H,8-11,13-15H2,1H3,(H,28,29)
InChIKeyYSLIDTHFYDIQJY-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.76
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid

3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid (PubChem CID 18417488) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
PubChem CID18417488
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
SMILESCOc1ccc(C2CN(C(=O)N3CCOCC3)CC(c3ccc4c(c3)OCO4)C2C(=O)O)cc1
InChIInChI=1S/C25H28N2O7/c1-31-18-5-2-16(3-6-18)19-13-27(25(30)26-8-10-32-11-9-26)14-20(23(19)24(28)29)17-4-7-21-22(12-17)34-15-33-21/h2-7,12,19-20,23H,8-11,13-15H2,1H3,(H,28,29)
InChIKeyYSLIDTHFYDIQJY-UHFFFAOYSA-N
XLogP2.76
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 22322980
(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid
CID 22872191
(4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid
CID 67690603
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid
CID 54257468
1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322850
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 18660904
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[methyl(phenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 22872160
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69425783
3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide
CID 87761854
4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322548
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 22872125

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid (CID 18417488) is 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid is COc1ccc(C2CN(C(=O)N3CCOCC3)CC(c3ccc4c(c3)OCO4)C2C(=O)O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is YSLIDTHFYDIQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-31-18-5-2-16(3-6-18)19-13-27(25(30)26-8-10-32-11-9-26)14-20(23(19)24(28)29)17-4-7-21-22(12-17)34-15-33-21/h2-7,12,19-20,23H,8-11,13-15H2,1H3,(H,28,29).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid?
3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 468.51 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 18417488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).