4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3-methoxycarbonylpiperidine-1-carboxylic acid

C22H24Cl2N2O6 — CID 142760520

IUPAC4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3-methoxycarbonylpiperidine-1-carboxylic acid
SMILESCOC(=O)C1CN(C(=O)O)CCC1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)nc1
InChIInChI=1S/C22H24Cl2N2O6/c1-13-9-17(23)20(18(24)10-13)32-8-7-31-19-4-3-14(11-25-19)15-5-6-26(22(28)29)12-16(15)21(27)30-2/h3-4,9-11,15-16H,5-8,12H2,1-2H3,(H,28,29)
InChIKeyJMBXAERWCBAERD-UHFFFAOYSA-N
MW483.35 g/mol
LogP4.41
Rot. Bonds7

About 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3-methoxycarbonylpiperidine-1-carboxylic acid

4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3-methoxycarbonylpiperidine-1-carboxylic acid (PubChem CID 142760520) has the molecular formula C22H24Cl2N2O6 and a molecular weight of 483.35 g/mol. Its IUPAC name is 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3-methoxycarbonylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3-methoxycarbonylpiperidine-1-carboxylic acid
PubChem CID142760520
Molecular FormulaC22H24Cl2N2O6
Molecular Weight483.35 g/mol
Exact Mass482.10
IUPAC Name4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3-methoxycarbonylpiperidine-1-carboxylic acid
SMILESCOC(=O)C1CN(C(=O)O)CCC1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)nc1
InChIInChI=1S/C22H24Cl2N2O6/c1-13-9-17(23)20(18(24)10-13)32-8-7-31-19-4-3-14(11-25-19)15-5-6-26(22(28)29)12-16(15)21(27)30-2/h3-4,9-11,15-16H,5-8,12H2,1-2H3,(H,28,29)
InChIKeyJMBXAERWCBAERD-UHFFFAOYSA-N
XLogP4.41
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxylic acid
CID 67479140
(3R,4S)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-1,3-dicarboxylic acid
CID 90981588
4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxylic acid
CID 69153693
(1R,5S)-3-acetyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
CID 67479110
(1R,2R,3S,5S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 67148389
1-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[[3-(2-methoxyethoxy)-5-(2-methoxyethyl)phenyl]methyl]piperidine-3-carboxamide
CID 68524797
(3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)-7-oxa-2-azabicyclo[4.1.0]hepta-3,5-dien-5-yl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide
CID 24743329
cis-ethyl (1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 59323557
(1R,5S)-6-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
CID 91425151
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]piperidine-1,3-dicarboxylate
CID 67148748
phenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate
CID 25121471
3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
CID 142696548

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3-methoxycarbonylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3-methoxycarbonylpiperidine-1-carboxylic acid (CID 142760520) is 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3-methoxycarbonylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3-methoxycarbonylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3-methoxycarbonylpiperidine-1-carboxylic acid is COC(=O)C1CN(C(=O)O)CCC1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)nc1.
What is the InChIKey of 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3-methoxycarbonylpiperidine-1-carboxylic acid?
The InChIKey is JMBXAERWCBAERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O6/c1-13-9-17(23)20(18(24)10-13)32-8-7-31-19-4-3-14(11-25-19)15-5-6-26(22(28)29)12-16(15)21(27)30-2/h3-4,9-11,15-16H,5-8,12H2,1-2H3,(H,28,29).
What are the key properties of 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3-methoxycarbonylpiperidine-1-carboxylic acid?
4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3-methoxycarbonylpiperidine-1-carboxylic acid has a molecular weight of 483.35 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3-methoxycarbonylpiperidine-1-carboxylic acid is sourced from PubChem (CID 142760520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).