(5Z)-2-methyl-3-[[4-[[(4Z)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one

C36H36N8O8 — CID 6416023

IUPAC(5Z)-2-methyl-3-[[4-[[(4Z)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cc(OC)c(/C=C2\N=C(C)N(Nc3nnc(NN4C(=O)/C(=C/c5c(OC)cc(OC)cc5OC)N=C4C)c4ccccc34)C2=O)c(OC)c1
InChIInChI=1S/C36H36N8O8/c1-19-37-27(17-25-29(49-5)13-21(47-3)14-30(25)50-6)35(45)43(19)41-33-23-11-9-10-12-24(23)34(40-39-33)42-44-20(2)38-28(36(44)46)18-26-31(51-7)15-22(48-4)16-32(26)52-8/h9-18H,1-8H3,(H,39,41)(H,40,42)/b27-17-,28-18-
InChIKeyBVAHCKSTLIRVSP-HJTNQMAYSA-N
MW708.73 g/mol
LogP4.94
Rot. Bonds12

About (5Z)-2-methyl-3-[[4-[[(4Z)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one

(5Z)-2-methyl-3-[[4-[[(4Z)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one (PubChem CID 6416023) has the molecular formula C36H36N8O8 and a molecular weight of 708.73 g/mol. Its IUPAC name is (5Z)-2-methyl-3-[[4-[[(4Z)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-methyl-3-[[4-[[(4Z)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one
PubChem CID6416023
Molecular FormulaC36H36N8O8
Molecular Weight708.73 g/mol
Exact Mass708.27
IUPAC Name(5Z)-2-methyl-3-[[4-[[(4Z)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cc(OC)c(/C=C2\N=C(C)N(Nc3nnc(NN4C(=O)/C(=C/c5c(OC)cc(OC)cc5OC)N=C4C)c4ccccc34)C2=O)c(OC)c1
InChIInChI=1S/C36H36N8O8/c1-19-37-27(17-25-29(49-5)13-21(47-3)14-30(25)50-6)35(45)43(19)41-33-23-11-9-10-12-24(23)34(40-39-33)42-44-20(2)38-28(36(44)46)18-26-31(51-7)15-22(48-4)16-32(26)52-8/h9-18H,1-8H3,(H,39,41)(H,40,42)/b27-17-,28-18-
InChIKeyBVAHCKSTLIRVSP-HJTNQMAYSA-N
XLogP4.94
TPSA170.56 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.73
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (5Z)-2-methyl-3-[[4-[[(4Z)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one with MolForge

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Related Compounds

(5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one
CID 99668741
(5E)-5-[(4-aminophenyl)methylidene]-3-[(6-methoxy-2-methylquinolin-4-yl)amino]-2-methylimidazol-4-one
CID 90476857
(4E)-3-methyl-4-[(2,4,6-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 177461741
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(6-methoxy-2-methylquinolin-4-yl)amino]-2-methylimidazol-4-one
CID 6448327
N-[4-[[(4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 10840375
(5E)-3-(4-methoxyanilino)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 1273965
5-[[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 100925412
(2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one
CID 46886189
1-(3,5-dimethylphenyl)-2-sulfanylidene-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 1330059
(5Z)-3-ethyl-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 5416199
1,3,5-trimethoxy-2-(2-phenylethenyl)benzene
CID 3809571
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-phenylimidazol-4-one
CID 6103653

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-methyl-3-[[4-[[(4Z)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-2-methyl-3-[[4-[[(4Z)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one (CID 6416023) is (5Z)-2-methyl-3-[[4-[[(4Z)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-2-methyl-3-[[4-[[(4Z)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-2-methyl-3-[[4-[[(4Z)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one is COc1cc(OC)c(/C=C2\N=C(C)N(Nc3nnc(NN4C(=O)/C(=C/c5c(OC)cc(OC)cc5OC)N=C4C)c4ccccc34)C2=O)c(OC)c1.
What is the InChIKey of (5Z)-2-methyl-3-[[4-[[(4Z)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one?
The InChIKey is BVAHCKSTLIRVSP-HJTNQMAYSA-N. The full InChI is InChI=1S/C36H36N8O8/c1-19-37-27(17-25-29(49-5)13-21(47-3)14-30(25)50-6)35(45)43(19)41-33-23-11-9-10-12-24(23)34(40-39-33)42-44-20(2)38-28(36(44)46)18-26-31(51-7)15-22(48-4)16-32(26)52-8/h9-18H,1-8H3,(H,39,41)(H,40,42)/b27-17-,28-18-.
What are the key properties of (5Z)-2-methyl-3-[[4-[[(4Z)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one?
(5Z)-2-methyl-3-[[4-[[(4Z)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 708.73 g/mol, XLogP of 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-methyl-3-[[4-[[(4Z)-2-methyl-5-oxo-4-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-1-yl]amino]phthalazin-1-yl]amino]-5-[(2,4,6-trimethoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 6416023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).