6S5

(S)-N-(furan-2-ylmethyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide

Created:	2016-06-10
Last modified:	2016-08-03

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1 entries where 6S5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	11

2D diagram of 6S5

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Chemical Component Summary
Name	(S)-N-(furan-2-ylmethyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-(furan-2-ylmethyl)-1-[[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl]piperidine-4-carboxamide
Formula	C₂₁ H₂₅ N₃ O₃
Molecular Weight	367.441
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=C(NCc1occc1)C2CCN(CC2)C(=O)[CH]3Cc4ccccc4CN3
SMILES	OpenEye OEToolkits	2.0.5	c1ccc2c(c1)CC(NC2)C(=O)N3CCC(CC3)C(=O)NCc4ccco4
Canonical SMILES	CACTVS	3.385	O=C(NCc1occc1)C2CCN(CC2)C(=O)[C@@H]3Cc4ccccc4CN3
Canonical SMILES	OpenEye OEToolkits	2.0.5	c1ccc2c(c1)C[C@H](NC2)C(=O)N3CCC(CC3)C(=O)NCc4ccco4
InChI	InChI	1.03	InChI=1S/C21H25N3O3/c25-20(23-14-18-6-3-11-27-18)15-7-9-24(10-8-15)21(26)19-12-16-4-1-2-5-17(16)13-22-19/h1-6,11,15,19,22H,7-10,12-14H2,(H,23,25)/t19-/m0/s1
InChIKey	InChI	1.03	CHWQZRDDUSGKFB-IBGZPJMESA-N

Related Resource References

Resource Name	Reference
PubChem	7631344

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