methyl (E)-4-(1-benzyl-2,4-dioxopurino[7,8-a]pyridin-3-yl)but-2-enoate

C21H18N4O4 — CID 11036560

IUPACmethyl (E)-4-(1-benzyl-2,4-dioxopurino[7,8-a]pyridin-3-yl)but-2-enoate
SMILESCOC(=O)/C=C/Cn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H18N4O4/c1-29-17(26)11-7-13-24-20(27)18-19(22-16-10-5-6-12-23(16)18)25(21(24)28)14-15-8-3-2-4-9-15/h2-12H,13-14H2,1H3/b11-7+
InChIKeyQMVIRIRZLGPOAA-YRNVUSSQSA-N
MW390.40 g/mol
LogP1.59
Rot. Bonds5

About methyl (E)-4-(1-benzyl-2,4-dioxopurino[7,8-a]pyridin-3-yl)but-2-enoate

methyl (E)-4-(1-benzyl-2,4-dioxopurino[7,8-a]pyridin-3-yl)but-2-enoate (PubChem CID 11036560) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl (E)-4-(1-benzyl-2,4-dioxopurino[7,8-a]pyridin-3-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(1-benzyl-2,4-dioxopurino[7,8-a]pyridin-3-yl)but-2-enoate
PubChem CID11036560
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Namemethyl (E)-4-(1-benzyl-2,4-dioxopurino[7,8-a]pyridin-3-yl)but-2-enoate
SMILESCOC(=O)/C=C/Cn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C21H18N4O4/c1-29-17(26)11-7-13-24-20(27)18-19(22-16-10-5-6-12-23(16)18)25(21(24)28)14-15-8-3-2-4-9-15/h2-12H,13-14H2,1H3/b11-7+
InChIKeyQMVIRIRZLGPOAA-YRNVUSSQSA-N
XLogP1.59
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(1-benzyl-2,4-dioxopurino[7,8-a]pyridin-3-yl)but-2-enoate?
The IUPAC name of methyl (E)-4-(1-benzyl-2,4-dioxopurino[7,8-a]pyridin-3-yl)but-2-enoate (CID 11036560) is methyl (E)-4-(1-benzyl-2,4-dioxopurino[7,8-a]pyridin-3-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(1-benzyl-2,4-dioxopurino[7,8-a]pyridin-3-yl)but-2-enoate?
The canonical SMILES for methyl (E)-4-(1-benzyl-2,4-dioxopurino[7,8-a]pyridin-3-yl)but-2-enoate is COC(=O)/C=C/Cn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O.
What is the InChIKey of methyl (E)-4-(1-benzyl-2,4-dioxopurino[7,8-a]pyridin-3-yl)but-2-enoate?
The InChIKey is QMVIRIRZLGPOAA-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-29-17(26)11-7-13-24-20(27)18-19(22-16-10-5-6-12-23(16)18)25(21(24)28)14-15-8-3-2-4-9-15/h2-12H,13-14H2,1H3/b11-7+.
What are the key properties of methyl (E)-4-(1-benzyl-2,4-dioxopurino[7,8-a]pyridin-3-yl)but-2-enoate?
methyl (E)-4-(1-benzyl-2,4-dioxopurino[7,8-a]pyridin-3-yl)but-2-enoate has a molecular weight of 390.40 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(1-benzyl-2,4-dioxopurino[7,8-a]pyridin-3-yl)but-2-enoate is sourced from PubChem (CID 11036560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).