methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate

C20H18N2O3 — CID 118212630

IUPACmethyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C20H18N2O3/c1-25-20(24)17-9-10-21-18(13-17)12-15-5-7-16(8-6-15)14-22-11-3-2-4-19(22)23/h2-11,13H,12,14H2,1H3
InChIKeyXTSBPQMPVLOOGB-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.67
Rot. Bonds5

About methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate

methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate (PubChem CID 118212630) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate
PubChem CID118212630
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namemethyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIInChI=1S/C20H18N2O3/c1-25-20(24)17-9-10-21-18(13-17)12-15-5-7-16(8-6-15)14-22-11-3-2-4-19(22)23/h2-11,13H,12,14H2,1H3
InChIKeyXTSBPQMPVLOOGB-UHFFFAOYSA-N
XLogP2.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate (CID 118212630) is methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate is COC(=O)c1ccnc(Cc2ccc(Cn3ccccc3=O)cc2)c1.
What is the InChIKey of methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate?
The InChIKey is XTSBPQMPVLOOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-25-20(24)17-9-10-21-18(13-17)12-15-5-7-16(8-6-15)14-22-11-3-2-4-19(22)23/h2-11,13H,12,14H2,1H3.
What are the key properties of methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate?
methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 118212630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).