ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate

C33H42N2O3 — CID 135141099

IUPACethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate
SMILESCCCOc1ccc(-c2ccc(-c3c(C)nc(C)c(CC(=O)OCC)c3N3CCC(C)(C)CC3)cc2)cc1
InChIInChI=1S/C33H42N2O3/c1-7-21-38-28-15-13-26(14-16-28)25-9-11-27(12-10-25)31-24(4)34-23(3)29(22-30(36)37-8-2)32(31)35-19-17-33(5,6)18-20-35/h9-16H,7-8,17-22H2,1-6H3
InChIKeyWXDDTRNFKQRTDP-UHFFFAOYSA-N
MW514.71 g/mol
LogP7.55
Rot. Bonds9

About ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate

ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate (PubChem CID 135141099) has the molecular formula C33H42N2O3 and a molecular weight of 514.71 g/mol. Its IUPAC name is ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate
PubChem CID135141099
Molecular FormulaC33H42N2O3
Molecular Weight514.71 g/mol
Exact Mass514.32
IUPAC Nameethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate
SMILESCCCOc1ccc(-c2ccc(-c3c(C)nc(C)c(CC(=O)OCC)c3N3CCC(C)(C)CC3)cc2)cc1
InChIInChI=1S/C33H42N2O3/c1-7-21-38-28-15-13-26(14-16-28)25-9-11-27(12-10-25)31-24(4)34-23(3)29(22-30(36)37-8-2)32(31)35-19-17-33(5,6)18-20-35/h9-16H,7-8,17-22H2,1-6H3
InChIKeyWXDDTRNFKQRTDP-UHFFFAOYSA-N
XLogP7.55
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate with MolForge

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Related Compounds

2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(2,3,5,6-tetrafluorophenyl)ethoxy]phenyl]-3-pyridinyl]acetic acid
CID 138497875
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid
CID 138497862
ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate
CID 145227281
ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol;propanal
CID 145227259
ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(pyrrolidine-1-carbonyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetate;2-methylpropan-2-ol
CID 145227280
propan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate
CID 126582184
4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-(3-fluoro-4-propoxyphenyl)-2,6-dimethylpyridine
CID 138497858
2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid
CID 126590251
2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid
CID 145258102
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid
CID 145227275
2-[6-(acetamidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetic acid
CID 126582082
2-[5-[4-(cyclopropylsulfamoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid
CID 135140987

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate (CID 135141099) is ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate is CCCOc1ccc(-c2ccc(-c3c(C)nc(C)c(CC(=O)OCC)c3N3CCC(C)(C)CC3)cc2)cc1.
What is the InChIKey of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate?
The InChIKey is WXDDTRNFKQRTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O3/c1-7-21-38-28-15-13-26(14-16-28)25-9-11-27(12-10-25)31-24(4)34-23(3)29(22-30(36)37-8-2)32(31)35-19-17-33(5,6)18-20-35/h9-16H,7-8,17-22H2,1-6H3.
What are the key properties of ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate?
ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate has a molecular weight of 514.71 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(4-propoxyphenyl)phenyl]-3-pyridinyl]acetate is sourced from PubChem (CID 135141099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).