5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid

C24H28N2O6 — CID 70946032

IUPAC5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C2OCc3cc(-c4ccc(C(=O)O)nc4)ccc3O2)CC1
InChIInChI=1S/C24H28N2O6/c1-24(2,3)32-23(29)26-10-8-15(9-11-26)22-30-14-18-12-16(5-7-20(18)31-22)17-4-6-19(21(27)28)25-13-17/h4-7,12-13,15,22H,8-11,14H2,1-3H3,(H,27,28)
InChIKeyHCSLZTDWFNNKGJ-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.33
Rot. Bonds3

About 5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid

5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid (PubChem CID 70946032) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid
PubChem CID70946032
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C2OCc3cc(-c4ccc(C(=O)O)nc4)ccc3O2)CC1
InChIInChI=1S/C24H28N2O6/c1-24(2,3)32-23(29)26-10-8-15(9-11-26)22-30-14-18-12-16(5-7-20(18)31-22)17-4-6-19(21(27)28)25-13-17/h4-7,12-13,15,22H,8-11,14H2,1-3H3,(H,27,28)
InChIKeyHCSLZTDWFNNKGJ-UHFFFAOYSA-N
XLogP4.33
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
CID 69013164
tert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
CID 70946045
tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate
CID 67990213
5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid
CID 175563782
tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
CID 71115064
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid
CID 175660741
tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
CID 67990234
tert-butyl 4-(5-methylpyridine-2-carbonyl)piperidine-1-carboxylate
CID 134494371
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-[5-[4-(aminomethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
CID 67990233
3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid
CID 175660676
tert-butyl 4-[5-(4-ethylsulfonylphenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
CID 57389311

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid (CID 70946032) is 5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C2OCc3cc(-c4ccc(C(=O)O)nc4)ccc3O2)CC1.
What is the InChIKey of 5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid?
The InChIKey is HCSLZTDWFNNKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-24(2,3)32-23(29)26-10-8-15(9-11-26)22-30-14-18-12-16(5-7-20(18)31-22)17-4-6-19(21(27)28)25-13-17/h4-7,12-13,15,22H,8-11,14H2,1-3H3,(H,27,28).
What are the key properties of 5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid?
5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 70946032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).