ethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate

C30H36N2O10 — CID 53247912

IUPACethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate
SMILESCCOC(=O)[C@@H]1c2c(c(OC)c(C)c(OC)c2OC)C[C@H]2C(=O)N/C(=C\c3cc(OC)c(OC)c(C)c3OC)C(=O)N12
InChIInChI=1S/C30H36N2O10/c1-10-42-30(35)22-21-17(24(38-6)15(3)26(40-8)27(21)41-9)13-19-28(33)31-18(29(34)32(19)22)11-16-12-20(36-4)25(39-7)14(2)23(16)37-5/h11-12,19,22H,10,13H2,1-9H3,(H,31,33)/b18-11-/t19-,22-/m0/s1
InChIKeyUNSYCVKOWSCAHF-HRVCPSLJSA-N
MW584.62 g/mol
LogP2.88
Rot. Bonds9

About ethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate

ethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate (PubChem CID 53247912) has the molecular formula C30H36N2O10 and a molecular weight of 584.62 g/mol. Its IUPAC name is ethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate
PubChem CID53247912
Molecular FormulaC30H36N2O10
Molecular Weight584.62 g/mol
Exact Mass584.24
IUPAC Nameethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate
SMILESCCOC(=O)[C@@H]1c2c(c(OC)c(C)c(OC)c2OC)C[C@H]2C(=O)N/C(=C\c3cc(OC)c(OC)c(C)c3OC)C(=O)N12
InChIInChI=1S/C30H36N2O10/c1-10-42-30(35)22-21-17(24(38-6)15(3)26(40-8)27(21)41-9)13-19-28(33)31-18(29(34)32(19)22)11-16-12-20(36-4)25(39-7)14(2)23(16)37-5/h11-12,19,22H,10,13H2,1-9H3,(H,31,33)/b18-11-/t19-,22-/m0/s1
InChIKeyUNSYCVKOWSCAHF-HRVCPSLJSA-N
XLogP2.88
TPSA131.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.62
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate with MolForge

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Related Compounds

(3Z,6S)-1,6-dimethyl-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-2,5-dione
CID 10854159
3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione
CID 3824973
methyl (1R,9S)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 6711355
propan-2-yl (1R,9S,12E)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 6330788
propan-2-yl (2S,5Z)-3-oxo-2-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-5-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]piperazine-1-carboxylate
CID 102575849
ethyl 6,7,8-trimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 15425086
ethyl (4R,5S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110579
ethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632826
ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate
CID 119054760
ethyl 1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873677
ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076061
ethyl 4-(3,4,5-trimethoxybenzoyl)piperazine-2-carboxylate
CID 10360649

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate?
The IUPAC name of ethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate (CID 53247912) is ethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate.
What is the SMILES notation for ethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate?
The canonical SMILES for ethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate is CCOC(=O)[C@@H]1c2c(c(OC)c(C)c(OC)c2OC)C[C@H]2C(=O)N/C(=C\c3cc(OC)c(OC)c(C)c3OC)C(=O)N12.
What is the InChIKey of ethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate?
The InChIKey is UNSYCVKOWSCAHF-HRVCPSLJSA-N. The full InChI is InChI=1S/C30H36N2O10/c1-10-42-30(35)22-21-17(24(38-6)15(3)26(40-8)27(21)41-9)13-19-28(33)31-18(29(34)32(19)22)11-16-12-20(36-4)25(39-7)14(2)23(16)37-5/h11-12,19,22H,10,13H2,1-9H3,(H,31,33)/b18-11-/t19-,22-/m0/s1.
What are the key properties of ethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate?
ethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate has a molecular weight of 584.62 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z,6S,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-3-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-6-carboxylate is sourced from PubChem (CID 53247912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).