A1A5I

(3S)-3-(5-{[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]oxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione

Created:	2024-09-09
Last modified:	2024-11-27

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	3
Bond Count	58
Aromatic Bond Count	6

2D diagram of A1A5I

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Chemical Component Summary
Name	(3S)-3-(5-{[(3R,6S)-1-ethyl-6-methylpiperidin-3-yl]oxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione
Systematic Name (OpenEye OEToolkits)	(3~{S})-3-[6-[(3~{R},6~{S})-1-ethyl-6-methyl-piperidin-3-yl]oxy-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione
Formula	C₂₁ H₂₇ N₃ O₄
Molecular Weight	385.457
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCN1CC(Oc2cc3CN(C4CCC(=O)NC4=O)C(=O)c3cc2)CCC1C
SMILES	CACTVS	3.385	CCN1C[CH](CC[CH]1C)Oc2ccc3C(=O)N(Cc3c2)[CH]4CCC(=O)NC4=O
SMILES	OpenEye OEToolkits	2.0.7	CCN1CC(CCC1C)Oc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O
Canonical SMILES	CACTVS	3.385	CCN1C[C@@H](CC[C@@H]1C)Oc2ccc3C(=O)N(Cc3c2)[C@H]4CCC(=O)NC4=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCN1C[C@@H](CC[C@@H]1C)Oc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)NC4=O
InChI	InChI	1.06	InChI=1S/C21H27N3O4/c1-3-23-12-16(5-4-13(23)2)28-15-6-7-17-14(10-15)11-24(21(17)27)18-8-9-19(25)22-20(18)26/h6-7,10,13,16,18H,3-5,8-9,11-12H2,1-2H3,(H,22,25,26)/t13-,16+,18-/m0/s1
InChIKey	InChI	1.06	IHBGNCYMSRWSLK-XCRHUMRWSA-N

Related Resource References

Resource Name	Reference
PubChem	166591898

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.