(7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl (Z)-2-methylbut-2-enoate

C17H17NO5 — CID 11232298

IUPAC(7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCc1nccc2c1C(=O)C(OC)=C(C)C2=O
InChIInChI=1S/C17H17NO5/c1-5-9(2)17(21)23-8-12-13-11(6-7-18-12)14(19)10(3)16(22-4)15(13)20/h5-7H,8H2,1-4H3/b9-5-
InChIKeyJGSPEFLRDJUZIE-UITAMQMPSA-N
MW315.33 g/mol
LogP2.39
Rot. Bonds4

About (7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl (Z)-2-methylbut-2-enoate

(7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl (Z)-2-methylbut-2-enoate (PubChem CID 11232298) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is (7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl (Z)-2-methylbut-2-enoate
PubChem CID11232298
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name(7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCc1nccc2c1C(=O)C(OC)=C(C)C2=O
InChIInChI=1S/C17H17NO5/c1-5-9(2)17(21)23-8-12-13-11(6-7-18-12)14(19)10(3)16(22-4)15(13)20/h5-7H,8H2,1-4H3/b9-5-
InChIKeyJGSPEFLRDJUZIE-UITAMQMPSA-N
XLogP2.39
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl (Z)-2-methylbut-2-enoate?
The IUPAC name of (7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl (Z)-2-methylbut-2-enoate (CID 11232298) is (7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for (7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for (7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OCc1nccc2c1C(=O)C(OC)=C(C)C2=O.
What is the InChIKey of (7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl (Z)-2-methylbut-2-enoate?
The InChIKey is JGSPEFLRDJUZIE-UITAMQMPSA-N. The full InChI is InChI=1S/C17H17NO5/c1-5-9(2)17(21)23-8-12-13-11(6-7-18-12)14(19)10(3)16(22-4)15(13)20/h5-7H,8H2,1-4H3/b9-5-.
What are the key properties of (7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl (Z)-2-methylbut-2-enoate?
(7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl (Z)-2-methylbut-2-enoate has a molecular weight of 315.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-6-methyl-5,8-dioxoisoquinolin-1-yl)methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 11232298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).