RO0

1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYPHENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE

Created:	2006-02-03
Last modified:	2020-06-05

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1 entries where RO0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	78
Chiral Atom Count	0
Bond Count	82
Aromatic Bond Count	23

2D diagram of RO0

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Chemical Component Summary
Name	1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYPHENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE
Synonyms	ISOQUINOLINE DERIVATIVE PA-082
Systematic Name (OpenEye OEToolkits)	1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline
Formula	C₃₃ H₃₈ N₂ O₅
Molecular Weight	542.665
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1ccc(cc1OC)Cc3ncc(c2cc(OC)c(OC)cc23)CN5CCC(c4ccccc4OC)CC5)C
SMILES	CACTVS	3.341	COc1ccc(Cc2ncc(CN3CCC(CC3)c4ccccc4OC)c5cc(OC)c(OC)cc25)cc1OC
SMILES	OpenEye OEToolkits	1.5.0	COc1ccccc1C2CCN(CC2)Cc3cnc(c4c3cc(c(c4)OC)OC)Cc5ccc(c(c5)OC)OC
Canonical SMILES	CACTVS	3.341	COc1ccc(Cc2ncc(CN3CCC(CC3)c4ccccc4OC)c5cc(OC)c(OC)cc25)cc1OC
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1ccccc1C2CCN(CC2)Cc3cnc(c4c3cc(c(c4)OC)OC)Cc5ccc(c(c5)OC)OC
InChI	InChI	1.03	InChI=1S/C33H38N2O5/c1-36-29-9-7-6-8-25(29)23-12-14-35(15-13-23)21-24-20-34-28(16-22-10-11-30(37-2)31(17-22)38-3)27-19-33(40-5)32(39-4)18-26(24)27/h6-11,17-20,23H,12-16,21H2,1-5H3
InChIKey	InChI	1.03	DJEGOJNHRNRMHS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	6852196

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.