bis[[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl] (E)-but-2-enedioate

C72H74F2N16O8 — CID 118431377

IUPACbis[[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl] (E)-but-2-enedioate
SMILESCN1CCC(c2ccc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4COC(=O)/C=C/C(=O)OCc4c(-c5cc(Nc6ccc(C7CCN(C)CC7)cn6)c(=O)n(C)n5)ccnc4-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)nn(C)c3=O)nc2)CC1
InChIInChI=1S/C72H74F2N16O8/c1-71(2,3)47-29-45-37-79-89(69(95)63(45)53(73)31-47)65-51(49(17-23-75-65)55-33-57(67(93)87(9)83-55)81-59-13-11-43(35-77-59)41-19-25-85(7)26-20-41)39-97-61(91)15-16-62(92)98-40-52-50(18-24-76-66(52)90-70(96)64-46(38-80-90)30-48(32-54(64)74)72(4,5)6)56-34-58(68(94)88(10)84-56)82-60-14-12-44(36-78-60)42-21-27-86(8)28-22-42/h11-18,23-24,29-38,41-42H,19-22,25-28,39-40H2,1-10H3,(H,77,81)(H,78,82)/b16-15+
InChIKeyWTSRNSNXIIKING-FOCLMDBBSA-N
MW1329.48 g/mol
LogP9.51
Rot. Bonds16

About bis[[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl] (E)-but-2-enedioate

bis[[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl] (E)-but-2-enedioate (PubChem CID 118431377) has the molecular formula C72H74F2N16O8 and a molecular weight of 1329.48 g/mol. Its IUPAC name is bis[[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl] (E)-but-2-enedioate
PubChem CID118431377
Molecular FormulaC72H74F2N16O8
Molecular Weight1329.48 g/mol
Exact Mass1328.58
IUPAC Namebis[[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl] (E)-but-2-enedioate
SMILESCN1CCC(c2ccc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4COC(=O)/C=C/C(=O)OCc4c(-c5cc(Nc6ccc(C7CCN(C)CC7)cn6)c(=O)n(C)n5)ccnc4-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)nn(C)c3=O)nc2)CC1
InChIInChI=1S/C72H74F2N16O8/c1-71(2,3)47-29-45-37-79-89(69(95)63(45)53(73)31-47)65-51(49(17-23-75-65)55-33-57(67(93)87(9)83-55)81-59-13-11-43(35-77-59)41-19-25-85(7)26-20-41)39-97-61(91)15-16-62(92)98-40-52-50(18-24-76-66(52)90-70(96)64-46(38-80-90)30-48(32-54(64)74)72(4,5)6)56-34-58(68(94)88(10)84-56)82-60-14-12-44(36-78-60)42-21-27-86(8)28-22-42/h11-18,23-24,29-38,41-42H,19-22,25-28,39-40H2,1-10H3,(H,77,81)(H,78,82)/b16-15+
InChIKeyWTSRNSNXIIKING-FOCLMDBBSA-N
XLogP9.51
TPSA274.26 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.48
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl] (E)-but-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl] (E)-but-2-enedioate?
The IUPAC name of bis[[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl] (E)-but-2-enedioate (CID 118431377) is bis[[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl] (E)-but-2-enedioate?
The canonical SMILES for bis[[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl] (E)-but-2-enedioate is CN1CCC(c2ccc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4COC(=O)/C=C/C(=O)OCc4c(-c5cc(Nc6ccc(C7CCN(C)CC7)cn6)c(=O)n(C)n5)ccnc4-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)nn(C)c3=O)nc2)CC1.
What is the InChIKey of bis[[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl] (E)-but-2-enedioate?
The InChIKey is WTSRNSNXIIKING-FOCLMDBBSA-N. The full InChI is InChI=1S/C72H74F2N16O8/c1-71(2,3)47-29-45-37-79-89(69(95)63(45)53(73)31-47)65-51(49(17-23-75-65)55-33-57(67(93)87(9)83-55)81-59-13-11-43(35-77-59)41-19-25-85(7)26-20-41)39-97-61(91)15-16-62(92)98-40-52-50(18-24-76-66(52)90-70(96)64-46(38-80-90)30-48(32-54(64)74)72(4,5)6)56-34-58(68(94)88(10)84-56)82-60-14-12-44(36-78-60)42-21-27-86(8)28-22-42/h11-18,23-24,29-38,41-42H,19-22,25-28,39-40H2,1-10H3,(H,77,81)(H,78,82)/b16-15+.
What are the key properties of bis[[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl] (E)-but-2-enedioate?
bis[[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl] (E)-but-2-enedioate has a molecular weight of 1329.48 g/mol, XLogP of 9.51, 16 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl] (E)-but-2-enedioate is sourced from PubChem (CID 118431377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).