ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate

C27H25N3O4 — CID 123845732

IUPACethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)nc2)cc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C27H25N3O4/c1-4-34-25(31)24-16-22(21-9-8-18(2)28-17-21)15-23(29-24)20-7-5-6-19(14-20)10-11-27(33)12-13-30(3)26(27)32/h5-9,14-17,33H,4,12-13H2,1-3H3
InChIKeyLFKJJJQOGYCOGV-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.24
Rot. Bonds4

About ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate

ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate (PubChem CID 123845732) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate
PubChem CID123845732
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Nameethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)nc2)cc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C27H25N3O4/c1-4-34-25(31)24-16-22(21-9-8-18(2)28-17-21)15-23(29-24)20-7-5-6-19(14-20)10-11-27(33)12-13-30(3)26(27)32/h5-9,14-17,33H,4,12-13H2,1-3H3
InChIKeyLFKJJJQOGYCOGV-UHFFFAOYSA-N
XLogP3.24
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(3-(methoxycarbonyl)phenyl)hept-6-yne
CID 16736427
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(2-(methoxycarbonyl)phenyl)hept-6-yne
CID 16737625
Methyl 3-{7-oxo-7-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptyl}benzoate
CID 16737810
3-{7-Oxo-7-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptyl}benzoic acid
CID 16737008
ethyl {3-hydroxy-2-oxo-3-[2-oxo-2-(pyridin-2-yl)ethyl]-2,3-dihydro-1H-indol-1-yl}acetate
CID 2927588
Methyl 6-(2-(3-(4'-(morpholinomethyl)biphenyl-4-yl)propanoyl)oxazol-5-yl)pyridine-2-carboxylate
CID 24800687
Methyl 6-(2-(3-(4'-(piperidin-1-ylmethyl)biphenyl-4-yl)propanoyl)oxazol-5-yl)pyridine-2-carboxylate
CID 24800868
6-(2-(3-(4'-(Morpholinomethyl)biphenyl-4-yl)propanoyl)oxazol-5-yl)pyridine-2-carboxylic acid
CID 24800870
6-(2-(3-(4'-(Piperidin-1-ylmethyl)biphenyl-4-yl)propanoyl)oxazol-5-yl)pyridine-2-carboxylic acid
CID 24801220
2-[6-[2-(7-Phenylheptanoyl)-1,3-oxazol-5-yl]-3-pyridinyl]acetic acid
CID 76328984
ethyl (E)-3-[6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]-3-pyridinyl]prop-2-enoate
CID 76332659
Pyridin-2-ylmethyl 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 4780284

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate (CID 123845732) is ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate is CCOC(=O)c1cc(-c2ccc(C)nc2)cc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1.
What is the InChIKey of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate?
The InChIKey is LFKJJJQOGYCOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-4-34-25(31)24-16-22(21-9-8-18(2)28-17-21)15-23(29-24)20-7-5-6-19(14-20)10-11-27(33)12-13-30(3)26(27)32/h5-9,14-17,33H,4,12-13H2,1-3H3.
What are the key properties of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate?
ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(6-methyl-3-pyridinyl)pyridine-2-carboxylate is sourced from PubChem (CID 123845732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).