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

C29H23N3O5 — CID 16745602

IUPAC[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-phenylisoquinolin-7-yl] quinoxaline-2-carboxylate
SMILESCOC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1ccccc1
InChIInChI=1S/C29H23N3O5/c1-29(37-28(35)25-17-30-23-12-6-7-13-24(23)31-25)26(33)16-19-15-21(11-8-14-36-2)32(18-22(19)27(29)34)20-9-4-3-5-10-20/h3-13,15-18H,14H2,1-2H3/b11-8+
InChIKeyRTXNTIWMRSBTST-DHZHZOJOSA-N
MW493.52 g/mol
LogP4.11
Rot. Bonds6

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

[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-phenylisoquinolin-7-yl] quinoxaline-2-carboxylate (PubChem CID 16745602) has the molecular formula C29H23N3O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-phenylisoquinolin-7-yl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-phenylisoquinolin-7-yl] quinoxaline-2-carboxylate
PubChem CID16745602
Molecular FormulaC29H23N3O5
Molecular Weight493.52 g/mol
Exact Mass493.16
IUPAC Name[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-phenylisoquinolin-7-yl] quinoxaline-2-carboxylate
SMILESCOC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1ccccc1
InChIInChI=1S/C29H23N3O5/c1-29(37-28(35)25-17-30-23-12-6-7-13-24(23)31-25)26(33)16-19-15-21(11-8-14-36-2)32(18-22(19)27(29)34)20-9-4-3-5-10-20/h3-13,15-18H,14H2,1-2H3/b11-8+
InChIKeyRTXNTIWMRSBTST-DHZHZOJOSA-N
XLogP4.11
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
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 [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-phenylisoquinolin-7-yl] quinoxaline-2-carboxylate?
The IUPAC name of [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-phenylisoquinolin-7-yl] quinoxaline-2-carboxylate (CID 16745602) is [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-phenylisoquinolin-7-yl] quinoxaline-2-carboxylate.
What is the SMILES notation for [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-phenylisoquinolin-7-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-phenylisoquinolin-7-yl] quinoxaline-2-carboxylate is COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1ccccc1.
What is the InChIKey of [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-phenylisoquinolin-7-yl] quinoxaline-2-carboxylate?
The InChIKey is RTXNTIWMRSBTST-DHZHZOJOSA-N. The full InChI is InChI=1S/C29H23N3O5/c1-29(37-28(35)25-17-30-23-12-6-7-13-24(23)31-25)26(33)16-19-15-21(11-8-14-36-2)32(18-22(19)27(29)34)20-9-4-3-5-10-20/h3-13,15-18H,14H2,1-2H3/b11-8+.
What are the key properties of [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-phenylisoquinolin-7-yl] quinoxaline-2-carboxylate?
[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-phenylisoquinolin-7-yl] quinoxaline-2-carboxylate has a molecular weight of 493.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-phenylisoquinolin-7-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 16745602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).