2-[cyclohexyl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl 2-methylpropanoate

C30H34N4O4 — CID 143118743

IUPAC2-[cyclohexyl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl 2-methylpropanoate
SMILESCc1cc(C)nc(N2C(=O)c3cccc4c(N(CCOC(=O)C(C)C)C5CCCCC5)ccc(c34)C2=O)n1
InChIInChI=1S/C30H34N4O4/c1-18(2)29(37)38-16-15-33(21-9-6-5-7-10-21)25-14-13-24-26-22(25)11-8-12-23(26)27(35)34(28(24)36)30-31-19(3)17-20(4)32-30/h8,11-14,17-18,21H,5-7,9-10,15-16H2,1-4H3
InChIKeyXMABKWUFKORROP-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.39
Rot. Bonds7

About 2-[cyclohexyl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl 2-methylpropanoate

2-[cyclohexyl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl 2-methylpropanoate (PubChem CID 143118743) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[cyclohexyl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[cyclohexyl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl 2-methylpropanoate
PubChem CID143118743
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name2-[cyclohexyl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl 2-methylpropanoate
SMILESCc1cc(C)nc(N2C(=O)c3cccc4c(N(CCOC(=O)C(C)C)C5CCCCC5)ccc(c34)C2=O)n1
InChIInChI=1S/C30H34N4O4/c1-18(2)29(37)38-16-15-33(21-9-6-5-7-10-21)25-14-13-24-26-22(25)11-8-12-23(26)27(35)34(28(24)36)30-31-19(3)17-20(4)32-30/h8,11-14,17-18,21H,5-7,9-10,15-16H2,1-4H3
InChIKeyXMABKWUFKORROP-UHFFFAOYSA-N
XLogP5.39
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl 2-methylpropanoate?
The IUPAC name of 2-[cyclohexyl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl 2-methylpropanoate (CID 143118743) is 2-[cyclohexyl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[cyclohexyl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[cyclohexyl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl 2-methylpropanoate is Cc1cc(C)nc(N2C(=O)c3cccc4c(N(CCOC(=O)C(C)C)C5CCCCC5)ccc(c34)C2=O)n1.
What is the InChIKey of 2-[cyclohexyl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl 2-methylpropanoate?
The InChIKey is XMABKWUFKORROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-18(2)29(37)38-16-15-33(21-9-6-5-7-10-21)25-14-13-24-26-22(25)11-8-12-23(26)27(35)34(28(24)36)30-31-19(3)17-20(4)32-30/h8,11-14,17-18,21H,5-7,9-10,15-16H2,1-4H3.
What are the key properties of 2-[cyclohexyl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl 2-methylpropanoate?
2-[cyclohexyl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl 2-methylpropanoate has a molecular weight of 514.63 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-[2-(4,6-dimethylpyrimidin-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl 2-methylpropanoate is sourced from PubChem (CID 143118743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).