508

(1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone

Created:	2011-11-04
Last modified:	2011-11-04

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1 entries where 508 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	4
Bond Count	73
Aromatic Bond Count	18

2D diagram of 508

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Chemical Component Summary
Name	(1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
Systematic Name (OpenEye OEToolkits)	[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4R)-spiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]methanone
Formula	C₃₁ H₃₄ N₂ O
Molecular Weight	450.614
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N3C(c1ccccc1)CC(c2ccccc2)CC3)C6C5(c4ccccc4CCC5)CNC6
SMILES	CACTVS	3.370	O=C([CH]1CNC[C]12CCCc3ccccc23)N4CC[CH](C[CH]4c5ccccc5)c6ccccc6
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)C2CCN(C(C2)c3ccccc3)C(=O)C4CNCC45CCCc6c5cccc6
Canonical SMILES	CACTVS	3.370	O=C([C@@H]1CNC[C@]12CCCc3ccccc23)N4CC[C@H](C[C@H]4c5ccccc5)c6ccccc6
Canonical SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)[C@@H]2CCN([C@@H](C2)c3ccccc3)C(=O)[C@@H]4CNC[C@]45CCCc6c5cccc6
InChI	InChI	1.03	InChI=1S/C31H34N2O/c34-30(28-21-32-22-31(28)18-9-15-24-12-7-8-16-27(24)31)33-19-17-26(23-10-3-1-4-11-23)20-29(33)25-13-5-2-6-14-25/h1-8,10-14,16,26,28-29,32H,9,15,17-22H2/t26-,28+,29+,31+/m1/s1
InChIKey	InChI	1.03	MXPUWFOJTXJTTA-RNWXARPHSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1934292
PubChem	54765328
ChEMBL	CHEMBL1934292

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