ethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate

C21H20N2O3 — CID 118212779

IUPACethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(Cc2ccc(Cc3ccc[nH]c3=O)cc2)c1
InChIInChI=1S/C21H20N2O3/c1-2-26-21(25)19-12-17(13-22-14-19)10-15-5-7-16(8-6-15)11-18-4-3-9-23-20(18)24/h3-9,12-14H,2,10-11H2,1H3,(H,23,24)
InChIKeyAIGOSTHLUFKVMO-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.13
Rot. Bonds6

About ethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate

ethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate (PubChem CID 118212779) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate
PubChem CID118212779
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Nameethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(Cc2ccc(Cc3ccc[nH]c3=O)cc2)c1
InChIInChI=1S/C21H20N2O3/c1-2-26-21(25)19-12-17(13-22-14-19)10-15-5-7-16(8-6-15)11-18-4-3-9-23-20(18)24/h3-9,12-14H,2,10-11H2,1H3,(H,23,24)
InChIKeyAIGOSTHLUFKVMO-UHFFFAOYSA-N
XLogP3.13
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate
CID 118212882
ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate
CID 123673356
ethane;ethyl 5-ethylpyridine-3-carboxylate
CID 143600657
ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]pyridine-3-carboxylate
CID 59384245
ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride
CID 140963506
ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride
CID 70071930
tert-butyl N-[5-[[[5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]methyl]-1,2-benzoxazol-3-yl]carbamate
CID 118213030
ethyl 4-(2-oxo-1H-pyridin-3-yl)benzoate
CID 53218078
N-[(6-cyano-3-pyridinyl)methyl]-5-[[6-[(2-oxo-1H-pyridin-3-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 118212231
ethyl 5-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)methyl]pyridine-3-carboxylate
CID 110457899
ethyl 5-(1H-indol-4-yl)pyridine-3-carboxylate
CID 10491979
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate (CID 118212779) is ethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate is CCOC(=O)c1cncc(Cc2ccc(Cc3ccc[nH]c3=O)cc2)c1.
What is the InChIKey of ethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate?
The InChIKey is AIGOSTHLUFKVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-2-26-21(25)19-12-17(13-22-14-19)10-15-5-7-16(8-6-15)11-18-4-3-9-23-20(18)24/h3-9,12-14H,2,10-11H2,1H3,(H,23,24).
What are the key properties of ethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate?
ethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 118212779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).