1-(1'-Methylethyl)-2,3,3a,4,5,6,7,8,8a,8b-decahydro-3-oxo-2-benzyl-1H-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

SpectraBase Compound ID	LiW22YnyoOq
InChI	InChI=1S/C26H29N3O/c1-16(2)25-22-20-12-13-28-24(20)21(19-10-8-17(14-27)9-11-19)23(22)26(30)29(25)15-18-6-4-3-5-7-18/h3-11,16,20-25,28H,12-13,15H2,1-2H3/t20-,21-,22-,23+,24?,25+/m0/s1
InChIKey	QKJJODGZJJYWPI-UTLGOTHNSA-N Google Search
Mol Weight	399.54 g/mol
Molecular Formula	C26H29N3O
Exact Mass	399.231063 g/mol

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SpectraBase Spectrum ID	HxG2GoVkgOT
Name	1-(1'-Methylethyl)-2,3,3A,4,5,6,7,8,8A,8B-decahydro-3-oxo-2-benzyl-1H-pyrrolo[3,4-A]pyrrolizin-4-yl]benzonitrile
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	399.231062565 u
Formula	C26H29N3O
InChI	InChI=1S/C26H29N3O/c1-16(2)25-22-20-12-13-28-24(20)21(19-10-8-17(14-27)9-11-19)23(22)26(30)29(25)15-18-6-4-3-5-7-18/h3-11,16,20-25,28H,12-13,15H2,1-2H3/t20-,21-,22-,23+,24?,25+/m0/s1
InChIKey	QKJJODGZJJYWPI-UTLGOTHNSA-N
Molecular Weight	399.538 g/mol
SMILES	C1(N([C@@]([C@]2([C@]3(C([C@]([C@@]12[H])(C1=CC=C(C#N)C=C1)[H])NCC3)[H])[H])(C(C)C)[H])CC1=CC=CC=C1)=O
Spectrum/Structure Validation Score (Vapor Phase IR)	0.879662