methyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate

C23H21N3O3 — CID 68757543

IUPACmethyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate
SMILESCOCCNc1ncc(-c2ccc(C#Cc3cccnc3)cc2)cc1C(=O)OC
InChIInChI=1S/C23H21N3O3/c1-28-13-12-25-22-21(23(27)29-2)14-20(16-26-22)19-9-7-17(8-10-19)5-6-18-4-3-11-24-15-18/h3-4,7-11,14-16H,12-13H2,1-2H3,(H,25,26)
InChIKeyGGHHLSYKYUJQPK-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.39
Rot. Bonds6

About methyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate

methyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate (PubChem CID 68757543) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate
PubChem CID68757543
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Namemethyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate
SMILESCOCCNc1ncc(-c2ccc(C#Cc3cccnc3)cc2)cc1C(=O)OC
InChIInChI=1S/C23H21N3O3/c1-28-13-12-25-22-21(23(27)29-2)14-20(16-26-22)19-9-7-17(8-10-19)5-6-18-4-3-11-24-15-18/h3-4,7-11,14-16H,12-13H2,1-2H3,(H,25,26)
InChIKeyGGHHLSYKYUJQPK-UHFFFAOYSA-N
XLogP3.39
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxamide
CID 87562790
N-hydroxy-2-(methylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxamide
CID 87563795
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
3-[2-[4-[4-(2-pyridin-3-ylethynyl)phenyl]phenyl]ethynyl]pyridine
CID 71527861
methyl 1-(2-methoxyethylamino)isoquinoline-4-carboxylate
CID 22581201
2-(2-methoxyethylamino)-5-pyridin-4-ylpyridine-3-carbonitrile
CID 70047401
methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-2-(2-ethoxyethylamino)pyridine-3-carboxylate
CID 69432801
2-[(4-methoxyphenyl)methylamino]-3-methyl-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylic acid
CID 68760339
methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68755887
methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68756538
N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 89034642
methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68759808

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate (CID 68757543) is methyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate is COCCNc1ncc(-c2ccc(C#Cc3cccnc3)cc2)cc1C(=O)OC.
What is the InChIKey of methyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate?
The InChIKey is GGHHLSYKYUJQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-28-13-12-25-22-21(23(27)29-2)14-20(16-26-22)19-9-7-17(8-10-19)5-6-18-4-3-11-24-15-18/h3-4,7-11,14-16H,12-13H2,1-2H3,(H,25,26).
What are the key properties of methyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate?
methyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxyethylamino)-5-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 68757543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).