1-[2-(1-adamantyl)ethyl]-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester

SpectraBase Compound ID	ByHf18lrOBo
InChI	InChI=1S/C28H35NO5/c1-32-22-6-4-5-21(12-22)25-23(26(30)33-2)16-29(17-24(25)27(31)34-3)8-7-28-13-18-9-19(14-28)11-20(10-18)15-28/h4-6,12,16-20,25H,7-11,13-15H2,1-3H3
InChIKey	RDAURRDLHOHABT-UHFFFAOYSA-N Google Search
Mol Weight	465.6 g/mol
Molecular Formula	C28H35NO5
Exact Mass	465.251523 g/mol

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SpectraBase Spectrum ID	GvXMH0uADL7
Name	1-[2-(1-Adamantyl)ethyl]-4-(3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	465.251523226 u
Formula	C28H35NO5
InChI	InChI=1S/C28H35NO5/c1-32-22-6-4-5-21(12-22)25-23(26(30)33-2)16-29(17-24(25)27(31)34-3)8-7-28-13-18-9-19(14-28)11-20(10-18)15-28/h4-6,12,16-20,25H,7-11,13-15H2,1-3H3
InChIKey	RDAURRDLHOHABT-UHFFFAOYSA-N
Molecular Weight	465.590 g/mol
SMILES	C=1(C(C(C(=O)OC)=CN(C1)CCC12CC3CC(C2)CC(C1)C3)C1=CC(OC)=CC=C1)C(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.913412