methyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate

C24H27ClN4O3 — CID 68526578

IUPACmethyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(-c3noc(-c4ccc(CC(C)C)c(Cl)c4)n3)c(C)n2)C1
InChIInChI=1S/C24H27ClN4O3/c1-14(2)9-16-5-6-17(10-21(16)25)23-27-22(28-32-23)20-8-7-19(26-15(20)3)13-29-11-18(12-29)24(30)31-4/h5-8,10,14,18H,9,11-13H2,1-4H3
InChIKeyYOQWXEDQXCEVKT-UHFFFAOYSA-N
MW454.96 g/mol
LogP4.56
Rot. Bonds7

About methyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate

methyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate (PubChem CID 68526578) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is methyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate
PubChem CID68526578
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Namemethyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(-c3noc(-c4ccc(CC(C)C)c(Cl)c4)n3)c(C)n2)C1
InChIInChI=1S/C24H27ClN4O3/c1-14(2)9-16-5-6-17(10-21(16)25)23-27-22(28-32-23)20-8-7-19(26-15(20)3)13-29-11-18(12-29)24(30)31-4/h5-8,10,14,18H,9,11-13H2,1-4H3
InChIKeyYOQWXEDQXCEVKT-UHFFFAOYSA-N
XLogP4.56
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate (CID 68526578) is methyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate is COC(=O)C1CN(Cc2ccc(-c3noc(-c4ccc(CC(C)C)c(Cl)c4)n3)c(C)n2)C1.
What is the InChIKey of methyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate?
The InChIKey is YOQWXEDQXCEVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-14(2)9-16-5-6-17(10-21(16)25)23-27-22(28-32-23)20-8-7-19(26-15(20)3)13-29-11-18(12-29)24(30)31-4/h5-8,10,14,18H,9,11-13H2,1-4H3.
What are the key properties of methyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate?
methyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate has a molecular weight of 454.96 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 68526578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).