DN5

(2~{S})-2-(3,4-dichlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

Created:	2018-01-24
Last modified:	2018-04-04

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1 entries where DN5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	12

2D diagram of DN5

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Chemical Component Summary
Name	(2~{S})-2-(3,4-dichlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-(3,4-dichlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula	C₂₂ H₂₃ Cl₂ N O₃
Molecular Weight	420.329
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)c(Cl)c4
SMILES	OpenEye OEToolkits	2.0.6	CC(C)C(c1ccc(c(c1)Cl)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3
Canonical SMILES	CACTVS	3.385	CC(C)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)c(Cl)c4
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)[C@@H](c1ccc(c(c1)Cl)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3
InChI	InChI	1.03	InChI=1S/C22H23Cl2NO3/c1-14(2)20(15-7-8-16(23)17(24)13-15)21(26)25-11-9-22(10-12-25)27-18-5-3-4-6-19(18)28-22/h3-8,13-14,20H,9-12H2,1-2H3/t20-/m0/s1
InChIKey	InChI	1.03	QFUKMLGGPINITQ-FQEVSTJZSA-N

Related Resource References

Resource Name	Reference
PubChem	132473037

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