2IW

4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)benzamide

Created:	2012-03-06
Last modified:	2021-03-01

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1 entries where 2IW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	4
Bond Count	58
Aromatic Bond Count	17

2D diagram of 2IW

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Chemical Component Summary
Name	4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)benzamide
Synonyms	IWR-2
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₆ H₂₁ N₃ O₃
Molecular Weight	423.463
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc2c1nccc(c1ccc2)C)c3ccc(cc3)N5C(=O)C6C4C=CC(C4)C6C5=O
SMILES	CACTVS	3.370	Cc1ccnc2c(NC(=O)c3ccc(cc3)N4C(=O)[CH]5[CH]6C[CH](C=C6)[CH]5C4=O)cccc12
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccnc2c1cccc2NC(=O)c3ccc(cc3)N4C(=O)C5C6CC(C5C4=O)C=C6
Canonical SMILES	CACTVS	3.370	Cc1ccnc2c(NC(=O)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C[C@H](C=C6)[C@@H]5C4=O)cccc12
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1ccnc2c1cccc2NC(=O)c3ccc(cc3)N4C(=O)[C@H]5[C@@H]6C[C@H]([C@H]5C4=O)C=C6
InChI	InChI	1.03	InChI=1S/C26H21N3O3/c1-14-11-12-27-23-19(14)3-2-4-20(23)28-24(30)15-7-9-18(10-8-15)29-25(31)21-16-5-6-17(13-16)22(21)26(29)32/h2-12,16-17,21-22H,13H2,1H3,(H,28,30)/t16-,17+,21-,22+
InChIKey	InChI	1.03	BLPUCTSDPCUHQQ-NEAWWFDSSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1257010
PubChem	52944858
ChEMBL	CHEMBL1257010

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