[2-benzyl-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate

C30H25N3O5 — CID 16745599

IUPAC[2-benzyl-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate
SMILESCOC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccccc1
InChIInChI=1S/C30H25N3O5/c1-30(38-29(36)26-17-31-24-12-6-7-13-25(24)32-26)27(34)16-21-15-22(11-8-14-37-2)33(19-23(21)28(30)35)18-20-9-4-3-5-10-20/h3-13,15-17,19H,14,18H2,1-2H3/b11-8+
InChIKeyUILZSSQIJKPSOM-DHZHZOJOSA-N
MW507.55 g/mol
LogP4.11
Rot. Bonds7

About [2-benzyl-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate

[2-benzyl-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate (PubChem CID 16745599) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is [2-benzyl-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[2-benzyl-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate
PubChem CID16745599
Molecular FormulaC30H25N3O5
Molecular Weight507.55 g/mol
Exact Mass507.18
IUPAC Name[2-benzyl-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate
SMILESCOC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccccc1
InChIInChI=1S/C30H25N3O5/c1-30(38-29(36)26-17-31-24-12-6-7-13-25(24)32-26)27(34)16-21-15-22(11-8-14-37-2)33(19-23(21)28(30)35)18-20-9-4-3-5-10-20/h3-13,15-17,19H,14,18H2,1-2H3/b11-8+
InChIKeyUILZSSQIJKPSOM-DHZHZOJOSA-N
XLogP4.11
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate?
The IUPAC name of [2-benzyl-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate (CID 16745599) is [2-benzyl-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate.
What is the SMILES notation for [2-benzyl-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [2-benzyl-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate is COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccccc1.
What is the InChIKey of [2-benzyl-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate?
The InChIKey is UILZSSQIJKPSOM-DHZHZOJOSA-N. The full InChI is InChI=1S/C30H25N3O5/c1-30(38-29(36)26-17-31-24-12-6-7-13-25(24)32-26)27(34)16-21-15-22(11-8-14-37-2)33(19-23(21)28(30)35)18-20-9-4-3-5-10-20/h3-13,15-17,19H,14,18H2,1-2H3/b11-8+.
What are the key properties of [2-benzyl-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate?
[2-benzyl-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate has a molecular weight of 507.55 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 16745599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).