tert-butyl 6-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C41H45FN8O6 — CID 66742494

IUPACtert-butyl 6-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4CC5(CN(C(=O)OC(C)(C)C)C5)C4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C41H45FN8O6/c1-24(51)55-19-29-28(10-9-11-33(29)50-37(53)35-25(17-44-50)14-26(15-30(35)42)39(2,3)4)31-16-32(36(52)47(8)46-31)45-34-13-12-27(18-43-34)48-20-41(21-48)22-49(23-41)38(54)56-40(5,6)7/h9-18H,19-23H2,1-8H3,(H,43,45)
InChIKeyKQRUSGRHCAYTJB-UHFFFAOYSA-N
MW764.86 g/mol
LogP5.84
Rot. Bonds7

About tert-butyl 6-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 66742494) has the molecular formula C41H45FN8O6 and a molecular weight of 764.86 g/mol. Its IUPAC name is tert-butyl 6-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID66742494
Molecular FormulaC41H45FN8O6
Molecular Weight764.86 g/mol
Exact Mass764.34
IUPAC Nametert-butyl 6-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4CC5(CN(C(=O)OC(C)(C)C)C5)C4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C41H45FN8O6/c1-24(51)55-19-29-28(10-9-11-33(29)50-37(53)35-25(17-44-50)14-26(15-30(35)42)39(2,3)4)31-16-32(36(52)47(8)46-31)45-34-13-12-27(18-43-34)48-20-41(21-48)22-49(23-41)38(54)56-40(5,6)7/h9-18H,19-23H2,1-8H3,(H,43,45)
InChIKeyKQRUSGRHCAYTJB-UHFFFAOYSA-N
XLogP5.84
TPSA153.78 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.86
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 6-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 66742494) is tert-butyl 6-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is CC(=O)OCc1c(-c2cc(Nc3ccc(N4CC5(CN(C(=O)OC(C)(C)C)C5)C4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of tert-butyl 6-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is KQRUSGRHCAYTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45FN8O6/c1-24(51)55-19-29-28(10-9-11-33(29)50-37(53)35-25(17-44-50)14-26(15-30(35)42)39(2,3)4)31-16-32(36(52)47(8)46-31)45-34-13-12-27(18-43-34)48-20-41(21-48)22-49(23-41)38(54)56-40(5,6)7/h9-18H,19-23H2,1-8H3,(H,43,45).
What are the key properties of tert-butyl 6-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 764.86 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 66742494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).