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

C26H23N3O5 — CID 16759693

IUPAC[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-prop-2-enylisoquinolin-7-yl] quinoxaline-2-carboxylate
SMILESC=CCN1C=C2C(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C=C2C=C1/C=C/COC
InChIInChI=1S/C26H23N3O5/c1-4-11-29-16-19-17(13-18(29)8-7-12-33-3)14-23(30)26(2,24(19)31)34-25(32)22-15-27-20-9-5-6-10-21(20)28-22/h4-10,13-16H,1,11-12H2,2-3H3/b8-7+
InChIKeyQEIWACZBLBCWMM-BQYQJAHWSA-N
MW457.49 g/mol
LogP3.10
Rot. Bonds7

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

[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-prop-2-enylisoquinolin-7-yl] quinoxaline-2-carboxylate (PubChem CID 16759693) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-prop-2-enylisoquinolin-7-yl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-prop-2-enylisoquinolin-7-yl] quinoxaline-2-carboxylate
PubChem CID16759693
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-prop-2-enylisoquinolin-7-yl] quinoxaline-2-carboxylate
SMILESC=CCN1C=C2C(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C=C2C=C1/C=C/COC
InChIInChI=1S/C26H23N3O5/c1-4-11-29-16-19-17(13-18(29)8-7-12-33-3)14-23(30)26(2,24(19)31)34-25(32)22-15-27-20-9-5-6-10-21(20)28-22/h4-10,13-16H,1,11-12H2,2-3H3/b8-7+
InChIKeyQEIWACZBLBCWMM-BQYQJAHWSA-N
XLogP3.10
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enylisoquinolin-7-yl] quinoxaline-2-carboxylate?
The IUPAC name of [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-prop-2-enylisoquinolin-7-yl] quinoxaline-2-carboxylate (CID 16759693) is [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-prop-2-enylisoquinolin-7-yl] quinoxaline-2-carboxylate.
What is the SMILES notation for [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-prop-2-enylisoquinolin-7-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-prop-2-enylisoquinolin-7-yl] quinoxaline-2-carboxylate is C=CCN1C=C2C(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C=C2C=C1/C=C/COC.
What is the InChIKey of [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-prop-2-enylisoquinolin-7-yl] quinoxaline-2-carboxylate?
The InChIKey is QEIWACZBLBCWMM-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-4-11-29-16-19-17(13-18(29)8-7-12-33-3)14-23(30)26(2,24(19)31)34-25(32)22-15-27-20-9-5-6-10-21(20)28-22/h4-10,13-16H,1,11-12H2,2-3H3/b8-7+.
What are the key properties of [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-prop-2-enylisoquinolin-7-yl] quinoxaline-2-carboxylate?
[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxo-2-prop-2-enylisoquinolin-7-yl] quinoxaline-2-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 3.10, 7 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-prop-2-enylisoquinolin-7-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 16759693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).