HW9

4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine

Created:	2011-11-23
Last modified:	2011-11-23

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5 entries where HW9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	2
Bond Count	61
Aromatic Bond Count	12

2D diagram of HW9

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Chemical Component Summary
Name	4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine
Systematic Name (OpenEye OEToolkits)	4-methyl-6-[[(3R,4R)-4-[5-(4-methylpyridin-2-yl)pentoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine
Formula	C₂₂ H₃₂ N₄ O
Molecular Weight	368.516
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(CCCCCc1nccc(c1)C)C2C(CNC2)Cc3nc(N)cc(c3)C
SMILES	CACTVS	3.370	Cc1ccnc(CCCCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3)c1
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccnc(c1)CCCCCOC2CNCC2Cc3cc(cc(n3)N)C
Canonical SMILES	CACTVS	3.370	Cc1ccnc(CCCCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1ccnc(c1)CCCCCO[C@H]2CNC[C@H]2Cc3cc(cc(n3)N)C
InChI	InChI	1.03	InChI=1S/C22H32N4O/c1-16-7-8-25-19(10-16)6-4-3-5-9-27-21-15-24-14-18(21)13-20-11-17(2)12-22(23)26-20/h7-8,10-12,18,21,24H,3-6,9,13-15H2,1-2H3,(H2,23,26)/t18-,21+/m1/s1
InChIKey	InChI	1.03	ZWYPXJQSZOXLSP-NQIIRXRSSA-N

Related Resource References

Resource Name	Reference
PubChem	57345910

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