methyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate

C23H20N4O6 — CID 130204568

IUPACmethyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate
SMILESCCc1nc2c(c3c1C(=O)C(Nc1ccc(C(=O)OC)cc1)=CC3=O)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H20N4O6/c1-5-13-16-17(18-20(25-13)26(2)23(32)27(3)21(18)30)15(28)10-14(19(16)29)24-12-8-6-11(7-9-12)22(31)33-4/h6-10,24H,5H2,1-4H3
InChIKeyLRNDKZXPUBRHBC-UHFFFAOYSA-N
MW448.44 g/mol
LogP1.36
Rot. Bonds4

About methyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate

methyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate (PubChem CID 130204568) has the molecular formula C23H20N4O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is methyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate
PubChem CID130204568
Molecular FormulaC23H20N4O6
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC Namemethyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate
SMILESCCc1nc2c(c3c1C(=O)C(Nc1ccc(C(=O)OC)cc1)=CC3=O)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H20N4O6/c1-5-13-16-17(18-20(25-13)26(2)23(32)27(3)21(18)30)15(28)10-14(19(16)29)24-12-8-6-11(7-9-12)22(31)33-4/h6-10,24H,5H2,1-4H3
InChIKeyLRNDKZXPUBRHBC-UHFFFAOYSA-N
XLogP1.36
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate?
The IUPAC name of methyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate (CID 130204568) is methyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate is CCc1nc2c(c3c1C(=O)C(Nc1ccc(C(=O)OC)cc1)=CC3=O)c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate?
The InChIKey is LRNDKZXPUBRHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6/c1-5-13-16-17(18-20(25-13)26(2)23(32)27(3)21(18)30)15(28)10-14(19(16)29)24-12-8-6-11(7-9-12)22(31)33-4/h6-10,24H,5H2,1-4H3.
What are the key properties of methyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate?
methyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate has a molecular weight of 448.44 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-ethyl-2,4-dimethyl-1,3,7,10-tetraoxopyrimido[4,5-c]isoquinolin-8-yl)amino]benzoate is sourced from PubChem (CID 130204568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).