methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate

C27H26N2O3 — CID 68758496

IUPACmethyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1
InChIInChI=1S/C27H26N2O3/c1-20-17-25(27(30)31-2)18-26(28-20)24-11-9-22(10-12-24)4-3-21-5-7-23(8-6-21)19-29-13-15-32-16-14-29/h5-12,17-18H,13-16,19H2,1-2H3
InChIKeyMELYAGIVCFFRRC-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.08
Rot. Bonds4

About methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate

methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate (PubChem CID 68758496) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate
PubChem CID68758496
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Namemethyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1
InChIInChI=1S/C27H26N2O3/c1-20-17-25(27(30)31-2)18-26(28-20)24-11-9-22(10-12-24)4-3-21-5-7-23(8-6-21)19-29-13-15-32-16-14-29/h5-12,17-18H,13-16,19H2,1-2H3
InChIKeyMELYAGIVCFFRRC-UHFFFAOYSA-N
XLogP4.08
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylic acid
CID 91341400
2-acetamido-N-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxamide
CID 87562236
N-hydroxy-3-methoxy-6-methyl-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxamide
CID 87562789
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
N-hydroxy-2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxamide
CID 87562845
2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid
CID 68760205
methyl 2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-(pyrazine-2-carbonylamino)pyridine-4-carboxylate
CID 70853476
4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine
CID 123803734
methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate
CID 59416999
methyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate
CID 171492195
N-hydroxy-2-(2-morpholin-4-ylethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxamide
CID 87563400
2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-N-(oxan-4-yloxy)pyrimidine-4-carboxamide
CID 87563406

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate (CID 68758496) is methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate is COC(=O)c1cc(C)nc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1.
What is the InChIKey of methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate?
The InChIKey is MELYAGIVCFFRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-20-17-25(27(30)31-2)18-26(28-20)24-11-9-22(10-12-24)4-3-21-5-7-23(8-6-21)19-29-13-15-32-16-14-29/h5-12,17-18H,13-16,19H2,1-2H3.
What are the key properties of methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate?
methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate is sourced from PubChem (CID 68758496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).