methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate

C20H23NO4 — CID 139329629

IUPACmethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)cn(CC2CCOCC2)c1=O
InChIInChI=1S/C20H23NO4/c1-14-3-5-16(6-4-14)17-11-18(20(23)24-2)19(22)21(13-17)12-15-7-9-25-10-8-15/h3-6,11,13,15H,7-10,12H2,1-2H3
InChIKeyNBYKTUBQDZYNBJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.04
Rot. Bonds4

About methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate

methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate (PubChem CID 139329629) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate
PubChem CID139329629
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)cn(CC2CCOCC2)c1=O
InChIInChI=1S/C20H23NO4/c1-14-3-5-16(6-4-14)17-11-18(20(23)24-2)19(22)21(13-17)12-15-7-9-25-10-8-15/h3-6,11,13,15H,7-10,12H2,1-2H3
InChIKeyNBYKTUBQDZYNBJ-UHFFFAOYSA-N
XLogP3.04
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(cyclopropylmethyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxylate
CID 170948747
ethyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridazine-3-carboxylate
CID 139336864
methyl 1-ethyl-4-(4-methylphenyl)pyrrole-2-carboxylate
CID 117223182
[6-methyl-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11559434
5-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridazin-4-one
CID 155331232
3-methyl-1-(oxan-4-ylmethyl)pyridin-2-one
CID 115634011
4-methyl-N-(oxan-4-ylmethyl)benzamide
CID 110736358
methyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate
CID 70872605
methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate
CID 168868445
5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid
CID 142563819
methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate
CID 70873982
methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate
CID 58326664

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate (CID 139329629) is methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate is COC(=O)c1cc(-c2ccc(C)cc2)cn(CC2CCOCC2)c1=O.
What is the InChIKey of methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate?
The InChIKey is NBYKTUBQDZYNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14-3-5-16(6-4-14)17-11-18(20(23)24-2)19(22)21(13-17)12-15-7-9-25-10-8-15/h3-6,11,13,15H,7-10,12H2,1-2H3.
What are the key properties of methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate?
methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 139329629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).