ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-6-oxopiperidin-3-yl]acetate

C28H36N6O4 — CID 169096211

IUPACethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-6-oxopiperidin-3-yl]acetate
SMILESCCCc1ccc(=O)n(Cc2c(-c3ccc(N4C[C@@H](CC(=O)OCC)CCC4=O)c(CC)n3)nnn2C)c1
InChIInChI=1S/C28H36N6O4/c1-5-8-19-9-13-25(35)33(16-19)18-24-28(30-31-32(24)4)22-11-12-23(21(6-2)29-22)34-17-20(10-14-26(34)36)15-27(37)38-7-3/h9,11-13,16,20H,5-8,10,14-15,17-18H2,1-4H3/t20-/m1/s1
InChIKeyOIDVASKLRNNUEI-HXUWFJFHSA-N
MW520.63 g/mol
LogP3.30
Rot. Bonds10

About ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-6-oxopiperidin-3-yl]acetate

ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-6-oxopiperidin-3-yl]acetate (PubChem CID 169096211) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-6-oxopiperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-6-oxopiperidin-3-yl]acetate
PubChem CID169096211
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Nameethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-6-oxopiperidin-3-yl]acetate
SMILESCCCc1ccc(=O)n(Cc2c(-c3ccc(N4C[C@@H](CC(=O)OCC)CCC4=O)c(CC)n3)nnn2C)c1
InChIInChI=1S/C28H36N6O4/c1-5-8-19-9-13-25(35)33(16-19)18-24-28(30-31-32(24)4)22-11-12-23(21(6-2)29-22)34-17-20(10-14-26(34)36)15-27(37)38-7-3/h9,11-13,16,20H,5-8,10,14-15,17-18H2,1-4H3/t20-/m1/s1
InChIKeyOIDVASKLRNNUEI-HXUWFJFHSA-N
XLogP3.30
TPSA112.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-6-oxopiperidin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 162729968
ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 169096169
2-[(3S)-1-[2-ethyl-6-[1-methyl-5-[[2-oxo-5-(trifluoromethoxy)-1-pyridinyl]methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
CID 170781733
ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate
CID 162730000
ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 175461648
ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 169096113
ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate
CID 166105547
prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 169096215
ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
CID 170742109
2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid
CID 166105609
methyl 2-[1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 175461759
4-(cyclopropylmethyl)-1-[[5-(6-ethyl-5-iodo-2-pyridinyl)-3-methyltriazol-4-yl]methyl]imidazolidin-2-one
CID 175461685

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-6-oxopiperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-6-oxopiperidin-3-yl]acetate (CID 169096211) is ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-6-oxopiperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-6-oxopiperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-6-oxopiperidin-3-yl]acetate is CCCc1ccc(=O)n(Cc2c(-c3ccc(N4C[C@@H](CC(=O)OCC)CCC4=O)c(CC)n3)nnn2C)c1.
What is the InChIKey of ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-6-oxopiperidin-3-yl]acetate?
The InChIKey is OIDVASKLRNNUEI-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-5-8-19-9-13-25(35)33(16-19)18-24-28(30-31-32(24)4)22-11-12-23(21(6-2)29-22)34-17-20(10-14-26(34)36)15-27(37)38-7-3/h9,11-13,16,20H,5-8,10,14-15,17-18H2,1-4H3/t20-/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-6-oxopiperidin-3-yl]acetate?
ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-6-oxopiperidin-3-yl]acetate has a molecular weight of 520.63 g/mol, XLogP of 3.30, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-6-oxopiperidin-3-yl]acetate is sourced from PubChem (CID 169096211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).