ethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate

C21H24BrClN2O3 — CID 177214546

IUPACethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(-c3cccc(Br)c3Cl)nc2OC)CC1
InChIInChI=1S/C21H24BrClN2O3/c1-3-28-21(26)14-9-11-25(12-10-14)13-15-7-8-18(24-20(15)27-2)16-5-4-6-17(22)19(16)23/h4-8,14H,3,9-13H2,1-2H3
InChIKeyBLLARHQCWOCAFZ-UHFFFAOYSA-N
MW467.79 g/mol
LogP4.95
Rot. Bonds6

About ethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate

ethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate (PubChem CID 177214546) has the molecular formula C21H24BrClN2O3 and a molecular weight of 467.79 g/mol. Its IUPAC name is ethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
PubChem CID177214546
Molecular FormulaC21H24BrClN2O3
Molecular Weight467.79 g/mol
Exact Mass466.07
IUPAC Nameethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(-c3cccc(Br)c3Cl)nc2OC)CC1
InChIInChI=1S/C21H24BrClN2O3/c1-3-28-21(26)14-9-11-25(12-10-14)13-15-7-8-18(24-20(15)27-2)16-5-4-6-17(22)19(16)23/h4-8,14H,3,9-13H2,1-2H3
InChIKeyBLLARHQCWOCAFZ-UHFFFAOYSA-N
XLogP4.95
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.79
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(7R)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate
CID 177227206
ethyl 1-[[6-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 177214420
ethyl 1-[[6-[2-chloro-3-[2-methyl-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 177214302
1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 146207008
ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 177214319
ethyl 1-[(6-methoxy-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 63984544
2-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 146198755
ethyl 4-[2-[4-[2-chloro-3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate
CID 171482901
(3aS,7aR)-6-[[6-[3-[3-[5-[[(3aR,7aS)-2-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-6-yl]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[2,3-c]pyridin-2-one
CID 146206833
1-[4-[[6-[2-chloro-3-[2-chloro-3-[5-[[2-(2-hydroxyacetyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxyethanone
CID 146207117
[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 166692660
1-[[6-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 177214228

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate (CID 177214546) is ethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccc(-c3cccc(Br)c3Cl)nc2OC)CC1.
What is the InChIKey of ethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate?
The InChIKey is BLLARHQCWOCAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN2O3/c1-3-28-21(26)14-9-11-25(12-10-14)13-15-7-8-18(24-20(15)27-2)16-5-4-6-17(22)19(16)23/h4-8,14H,3,9-13H2,1-2H3.
What are the key properties of ethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate?
ethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate has a molecular weight of 467.79 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 177214546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).