methyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate

C27H26N2O3 — CID 68755235

IUPACmethyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccc(C#Cc3ccc(C(C)N4CCOCC4)cc3)cc2)c1
InChIInChI=1S/C27H26N2O3/c1-20(29-15-17-32-18-16-29)23-9-5-21(6-10-23)3-4-22-7-11-24(12-8-22)26-19-25(13-14-28-26)27(30)31-2/h5-14,19-20H,15-18H2,1-2H3
InChIKeyFNHOUSNTENDKHC-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.33
Rot. Bonds4

About methyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate

methyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate (PubChem CID 68755235) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is methyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate
PubChem CID68755235
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Namemethyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccc(C#Cc3ccc(C(C)N4CCOCC4)cc3)cc2)c1
InChIInChI=1S/C27H26N2O3/c1-20(29-15-17-32-18-16-29)23-9-5-21(6-10-23)3-4-22-7-11-24(12-8-22)26-19-25(13-14-28-26)27(30)31-2/h5-14,19-20H,15-18H2,1-2H3
InChIKeyFNHOUSNTENDKHC-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate (CID 68755235) is methyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2ccc(C#Cc3ccc(C(C)N4CCOCC4)cc3)cc2)c1.
What is the InChIKey of methyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate?
The InChIKey is FNHOUSNTENDKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-20(29-15-17-32-18-16-29)23-9-5-21(6-10-23)3-4-22-7-11-24(12-8-22)26-19-25(13-14-28-26)27(30)31-2/h5-14,19-20H,15-18H2,1-2H3.
What are the key properties of methyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate?
methyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate is sourced from PubChem (CID 68755235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).