1-ethoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinolin-6-ol;2-ethyl-6-hydroxy-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-1-one

C49H63N9O5 — CID 160842407

IUPAC1-ethoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinolin-6-ol;2-ethyl-6-hydroxy-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-1-one
SMILESCCOc1nccc2cc(O)c(-c3ccc(N(C)C4CC(C)(C)NC(C)(C)C4)nn3)cc12.CCn1ccc2cc(O)c(-c3ccc(OC4CC(C)(C)NC(C)(C)C4)nn3)cc2c1=O
InChIInChI=1S/C25H33N5O2.C24H30N4O3/c1-7-32-23-18-13-19(21(31)12-16(18)10-11-26-23)20-8-9-22(28-27-20)30(6)17-14-24(2,3)29-25(4,5)15-17;1-6-28-10-9-15-11-20(29)18(12-17(15)22(28)30)19-7-8-21(26-25-19)31-16-13-23(2,3)27-24(4,5)14-16/h8-13,17,29,31H,7,14-15H2,1-6H3;7-12,16,27,29H,6,13-14H2,1-5H3
InChIKeySIEVQWNRVUEGEZ-UHFFFAOYSA-N
MW858.10 g/mol
LogP8.41
Rot. Bonds9

About 1-ethoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinolin-6-ol;2-ethyl-6-hydroxy-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-1-one

1-ethoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinolin-6-ol;2-ethyl-6-hydroxy-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-1-one (PubChem CID 160842407) has the molecular formula C49H63N9O5 and a molecular weight of 858.10 g/mol. Its IUPAC name is 1-ethoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinolin-6-ol;2-ethyl-6-hydroxy-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-1-one.

Molecular Properties

Compound Name1-ethoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinolin-6-ol;2-ethyl-6-hydroxy-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-1-one
PubChem CID160842407
Molecular FormulaC49H63N9O5
Molecular Weight858.10 g/mol
Exact Mass857.50
IUPAC Name1-ethoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinolin-6-ol;2-ethyl-6-hydroxy-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-1-one
SMILESCCOc1nccc2cc(O)c(-c3ccc(N(C)C4CC(C)(C)NC(C)(C)C4)nn3)cc12.CCn1ccc2cc(O)c(-c3ccc(OC4CC(C)(C)NC(C)(C)C4)nn3)cc2c1=O
InChIInChI=1S/C25H33N5O2.C24H30N4O3/c1-7-32-23-18-13-19(21(31)12-16(18)10-11-26-23)20-8-9-22(28-27-20)30(6)17-14-24(2,3)29-25(4,5)15-17;1-6-28-10-9-15-11-20(29)18(12-17(15)22(28)30)19-7-8-21(26-25-19)31-16-13-23(2,3)27-24(4,5)14-16/h8-13,17,29,31H,7,14-15H2,1-6H3;7-12,16,27,29H,6,13-14H2,1-5H3
InChIKeySIEVQWNRVUEGEZ-UHFFFAOYSA-N
XLogP8.41
TPSA172.67 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.10
LogP ≤ 58.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 1-ethoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinolin-6-ol;2-ethyl-6-hydroxy-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinolin-6-ol;2-ethyl-6-hydroxy-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-1-one?
The IUPAC name of 1-ethoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinolin-6-ol;2-ethyl-6-hydroxy-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-1-one (CID 160842407) is 1-ethoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinolin-6-ol;2-ethyl-6-hydroxy-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-1-one.
What is the SMILES notation for 1-ethoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinolin-6-ol;2-ethyl-6-hydroxy-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-1-one?
The canonical SMILES for 1-ethoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinolin-6-ol;2-ethyl-6-hydroxy-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-1-one is CCOc1nccc2cc(O)c(-c3ccc(N(C)C4CC(C)(C)NC(C)(C)C4)nn3)cc12.CCn1ccc2cc(O)c(-c3ccc(OC4CC(C)(C)NC(C)(C)C4)nn3)cc2c1=O.
What is the InChIKey of 1-ethoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinolin-6-ol;2-ethyl-6-hydroxy-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-1-one?
The InChIKey is SIEVQWNRVUEGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2.C24H30N4O3/c1-7-32-23-18-13-19(21(31)12-16(18)10-11-26-23)20-8-9-22(28-27-20)30(6)17-14-24(2,3)29-25(4,5)15-17;1-6-28-10-9-15-11-20(29)18(12-17(15)22(28)30)19-7-8-21(26-25-19)31-16-13-23(2,3)27-24(4,5)14-16/h8-13,17,29,31H,7,14-15H2,1-6H3;7-12,16,27,29H,6,13-14H2,1-5H3.
What are the key properties of 1-ethoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinolin-6-ol;2-ethyl-6-hydroxy-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-1-one?
1-ethoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinolin-6-ol;2-ethyl-6-hydroxy-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-1-one has a molecular weight of 858.10 g/mol, XLogP of 8.41, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-7-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]isoquinolin-6-ol;2-ethyl-6-hydroxy-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-1-one is sourced from PubChem (CID 160842407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).