[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate

C38H40FN7O6 — CID 66742526

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCC(C)(O)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C38H40FN7O6/c1-22(47)52-21-27-26(8-7-9-31(27)46-36(50)33-24(20-41-46)16-25(17-28(33)39)37(2,3)4)29-18-30(35(49)44(6)43-29)42-32-11-10-23(19-40-32)34(48)45-14-12-38(5,51)13-15-45/h7-11,16-20,51H,12-15,21H2,1-6H3,(H,40,42)
InChIKeyJRYNCETXGFLEQY-UHFFFAOYSA-N
MW709.78 g/mol
LogP4.77
Rot. Bonds7

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate (PubChem CID 66742526) has the molecular formula C38H40FN7O6 and a molecular weight of 709.78 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate
PubChem CID66742526
Molecular FormulaC38H40FN7O6
Molecular Weight709.78 g/mol
Exact Mass709.30
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCC(C)(O)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C38H40FN7O6/c1-22(47)52-21-27-26(8-7-9-31(27)46-36(50)33-24(20-41-46)16-25(17-28(33)39)37(2,3)4)29-18-30(35(49)44(6)43-29)42-32-11-10-23(19-40-32)34(48)45-14-12-38(5,51)13-15-45/h7-11,16-20,51H,12-15,21H2,1-6H3,(H,40,42)
InChIKeyJRYNCETXGFLEQY-UHFFFAOYSA-N
XLogP4.77
TPSA161.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.78
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate (CID 66742526) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCC(C)(O)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate?
The InChIKey is JRYNCETXGFLEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN7O6/c1-22(47)52-21-27-26(8-7-9-31(27)46-36(50)33-24(20-41-46)16-25(17-28(33)39)37(2,3)4)29-18-30(35(49)44(6)43-29)42-32-11-10-23(19-40-32)34(48)45-14-12-38(5,51)13-15-45/h7-11,16-20,51H,12-15,21H2,1-6H3,(H,40,42).
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate has a molecular weight of 709.78 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]methyl acetate is sourced from PubChem (CID 66742526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).