bis[2-[4-[4-[[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]phenoxy]butylamino]-1-(4-amino-3,5-dichlorophenyl)ethyl] (E)-but-2-enedioate

C74H80Cl4N8O12 — CID 87998567

IUPACbis[2-[4-[4-[[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]phenoxy]butylamino]-1-(4-amino-3,5-dichlorophenyl)ethyl] (E)-but-2-enedioate
SMILESCOc1ccc(C2=NN(Cc3ccc(OCCCCNCC(OC(=O)/C=C/C(=O)OC(CNCCCCOc4ccc(CN5N=C(c6ccc(OC)c(OC)c6)[C@H]6CC=CC[C@H]6C5=O)cc4)c4cc(Cl)c(N)c(Cl)c4)c4cc(Cl)c(N)c(Cl)c4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C74H80Cl4N8O12/c1-91-61-27-21-47(39-63(61)93-3)71-53-13-5-7-15-55(53)73(89)85(83-71)43-45-17-23-51(24-18-45)95-33-11-9-31-81-41-65(49-35-57(75)69(79)58(76)36-49)97-67(87)29-30-68(88)98-66(50-37-59(77)70(80)60(78)38-50)42-82-32-10-12-34-96-52-25-19-46(20-26-52)44-86-74(90)56-16-8-6-14-54(56)72(84-86)48-22-28-62(92-2)64(40-48)94-4/h5-8,17-30,35-40,53-56,65-66,81-82H,9-16,31-34,41-44,79-80H2,1-4H3/b30-29+/t53-,54-,55+,56+,65?,66?/m0/s1
InChIKeyXCXFFDWLRLARQX-LJHRPQQSSA-N
MW1415.31 g/mol
LogP13.48
Rot. Bonds32

About bis[2-[4-[4-[[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]phenoxy]butylamino]-1-(4-amino-3,5-dichlorophenyl)ethyl] (E)-but-2-enedioate

bis[2-[4-[4-[[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]phenoxy]butylamino]-1-(4-amino-3,5-dichlorophenyl)ethyl] (E)-but-2-enedioate (PubChem CID 87998567) has the molecular formula C74H80Cl4N8O12 and a molecular weight of 1415.31 g/mol. Its IUPAC name is bis[2-[4-[4-[[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]phenoxy]butylamino]-1-(4-amino-3,5-dichlorophenyl)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-[4-[4-[[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]phenoxy]butylamino]-1-(4-amino-3,5-dichlorophenyl)ethyl] (E)-but-2-enedioate
PubChem CID87998567
Molecular FormulaC74H80Cl4N8O12
Molecular Weight1415.31 g/mol
Exact Mass1412.46
IUPAC Namebis[2-[4-[4-[[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]phenoxy]butylamino]-1-(4-amino-3,5-dichlorophenyl)ethyl] (E)-but-2-enedioate
SMILESCOc1ccc(C2=NN(Cc3ccc(OCCCCNCC(OC(=O)/C=C/C(=O)OC(CNCCCCOc4ccc(CN5N=C(c6ccc(OC)c(OC)c6)[C@H]6CC=CC[C@H]6C5=O)cc4)c4cc(Cl)c(N)c(Cl)c4)c4cc(Cl)c(N)c(Cl)c4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C74H80Cl4N8O12/c1-91-61-27-21-47(39-63(61)93-3)71-53-13-5-7-15-55(53)73(89)85(83-71)43-45-17-23-51(24-18-45)95-33-11-9-31-81-41-65(49-35-57(75)69(79)58(76)36-49)97-67(87)29-30-68(88)98-66(50-37-59(77)70(80)60(78)38-50)42-82-32-10-12-34-96-52-25-19-46(20-26-52)44-86-74(90)56-16-8-6-14-54(56)72(84-86)48-22-28-62(92-2)64(40-48)94-4/h5-8,17-30,35-40,53-56,65-66,81-82H,9-16,31-34,41-44,79-80H2,1-4H3/b30-29+/t53-,54-,55+,56+,65?,66?/m0/s1
InChIKeyXCXFFDWLRLARQX-LJHRPQQSSA-N
XLogP13.48
TPSA249.42 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.31
LogP ≤ 513.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-[4-[4-[[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]phenoxy]butylamino]-1-(4-amino-3,5-dichlorophenyl)ethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-[4-[4-[[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]phenoxy]butylamino]-1-(4-amino-3,5-dichlorophenyl)ethyl] (E)-but-2-enedioate (CID 87998567) is bis[2-[4-[4-[[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]phenoxy]butylamino]-1-(4-amino-3,5-dichlorophenyl)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-[4-[4-[[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]phenoxy]butylamino]-1-(4-amino-3,5-dichlorophenyl)ethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-[4-[4-[[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]phenoxy]butylamino]-1-(4-amino-3,5-dichlorophenyl)ethyl] (E)-but-2-enedioate is COc1ccc(C2=NN(Cc3ccc(OCCCCNCC(OC(=O)/C=C/C(=O)OC(CNCCCCOc4ccc(CN5N=C(c6ccc(OC)c(OC)c6)[C@H]6CC=CC[C@H]6C5=O)cc4)c4cc(Cl)c(N)c(Cl)c4)c4cc(Cl)c(N)c(Cl)c4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.
What is the InChIKey of bis[2-[4-[4-[[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]phenoxy]butylamino]-1-(4-amino-3,5-dichlorophenyl)ethyl] (E)-but-2-enedioate?
The InChIKey is XCXFFDWLRLARQX-LJHRPQQSSA-N. The full InChI is InChI=1S/C74H80Cl4N8O12/c1-91-61-27-21-47(39-63(61)93-3)71-53-13-5-7-15-55(53)73(89)85(83-71)43-45-17-23-51(24-18-45)95-33-11-9-31-81-41-65(49-35-57(75)69(79)58(76)36-49)97-67(87)29-30-68(88)98-66(50-37-59(77)70(80)60(78)38-50)42-82-32-10-12-34-96-52-25-19-46(20-26-52)44-86-74(90)56-16-8-6-14-54(56)72(84-86)48-22-28-62(92-2)64(40-48)94-4/h5-8,17-30,35-40,53-56,65-66,81-82H,9-16,31-34,41-44,79-80H2,1-4H3/b30-29+/t53-,54-,55+,56+,65?,66?/m0/s1.
What are the key properties of bis[2-[4-[4-[[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]phenoxy]butylamino]-1-(4-amino-3,5-dichlorophenyl)ethyl] (E)-but-2-enedioate?
bis[2-[4-[4-[[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]phenoxy]butylamino]-1-(4-amino-3,5-dichlorophenyl)ethyl] (E)-but-2-enedioate has a molecular weight of 1415.31 g/mol, XLogP of 13.48, 32 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-[4-[[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]phenoxy]butylamino]-1-(4-amino-3,5-dichlorophenyl)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 87998567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).