3-methyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinolin-6-ol;3-propan-2-yl-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-6-ol

C43H51N9O3 — CID 159148302

IUPAC3-methyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinolin-6-ol;3-propan-2-yl-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-6-ol
SMILESCC(C)c1cc2cc(O)c(-c3ccc(OC4CC(C)(C)NC(C)(C)C4)nn3)cc2cn1.Cc1cc2cc(O)c(-c3ccc(N4CCNCC4)nn3)cc2cn1
InChIInChI=1S/C25H32N4O2.C18H19N5O/c1-15(2)21-10-16-11-22(30)19(9-17(16)14-26-21)20-7-8-23(28-27-20)31-18-12-24(3,4)29-25(5,6)13-18;1-12-8-13-10-17(24)15(9-14(13)11-20-12)16-2-3-18(22-21-16)23-6-4-19-5-7-23/h7-11,14-15,18,29-30H,12-13H2,1-6H3;2-3,8-11,19,24H,4-7H2,1H3
InChIKeyKIYOLTQCESFVTJ-UHFFFAOYSA-N
MW741.94 g/mol
LogP7.32
Rot. Bonds6

About 3-methyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinolin-6-ol;3-propan-2-yl-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-6-ol

3-methyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinolin-6-ol;3-propan-2-yl-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-6-ol (PubChem CID 159148302) has the molecular formula C43H51N9O3 and a molecular weight of 741.94 g/mol. Its IUPAC name is 3-methyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinolin-6-ol;3-propan-2-yl-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-6-ol.

Molecular Properties

Compound Name3-methyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinolin-6-ol;3-propan-2-yl-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-6-ol
PubChem CID159148302
Molecular FormulaC43H51N9O3
Molecular Weight741.94 g/mol
Exact Mass741.41
IUPAC Name3-methyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinolin-6-ol;3-propan-2-yl-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-6-ol
SMILESCC(C)c1cc2cc(O)c(-c3ccc(OC4CC(C)(C)NC(C)(C)C4)nn3)cc2cn1.Cc1cc2cc(O)c(-c3ccc(N4CCNCC4)nn3)cc2cn1
InChIInChI=1S/C25H32N4O2.C18H19N5O/c1-15(2)21-10-16-11-22(30)19(9-17(16)14-26-21)20-7-8-23(28-27-20)31-18-12-24(3,4)29-25(5,6)13-18;1-12-8-13-10-17(24)15(9-14(13)11-20-12)16-2-3-18(22-21-16)23-6-4-19-5-7-23/h7-11,14-15,18,29-30H,12-13H2,1-6H3;2-3,8-11,19,24H,4-7H2,1H3
InChIKeyKIYOLTQCESFVTJ-UHFFFAOYSA-N
XLogP7.32
TPSA154.33 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.94
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-methyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinolin-6-ol;3-propan-2-yl-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinolin-6-ol;3-propan-2-yl-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-6-ol?
The IUPAC name of 3-methyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinolin-6-ol;3-propan-2-yl-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-6-ol (CID 159148302) is 3-methyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinolin-6-ol;3-propan-2-yl-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-6-ol.
What is the SMILES notation for 3-methyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinolin-6-ol;3-propan-2-yl-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-6-ol?
The canonical SMILES for 3-methyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinolin-6-ol;3-propan-2-yl-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-6-ol is CC(C)c1cc2cc(O)c(-c3ccc(OC4CC(C)(C)NC(C)(C)C4)nn3)cc2cn1.Cc1cc2cc(O)c(-c3ccc(N4CCNCC4)nn3)cc2cn1.
What is the InChIKey of 3-methyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinolin-6-ol;3-propan-2-yl-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-6-ol?
The InChIKey is KIYOLTQCESFVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2.C18H19N5O/c1-15(2)21-10-16-11-22(30)19(9-17(16)14-26-21)20-7-8-23(28-27-20)31-18-12-24(3,4)29-25(5,6)13-18;1-12-8-13-10-17(24)15(9-14(13)11-20-12)16-2-3-18(22-21-16)23-6-4-19-5-7-23/h7-11,14-15,18,29-30H,12-13H2,1-6H3;2-3,8-11,19,24H,4-7H2,1H3.
What are the key properties of 3-methyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinolin-6-ol;3-propan-2-yl-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-6-ol?
3-methyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinolin-6-ol;3-propan-2-yl-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-6-ol has a molecular weight of 741.94 g/mol, XLogP of 7.32, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinolin-6-ol;3-propan-2-yl-7-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinolin-6-ol is sourced from PubChem (CID 159148302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).