2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate

C23H25N3O4 — CID 71554829

IUPAC2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN1C(=O)c2cccc3c(N4CCN(C)CC4)ccc(c23)C1=O
InChIInChI=1S/C23H25N3O4/c1-15(2)23(29)30-14-13-26-21(27)17-6-4-5-16-19(25-11-9-24(3)10-12-25)8-7-18(20(16)17)22(26)28/h4-8H,1,9-14H2,2-3H3
InChIKeyDULWHEAOMXNWNP-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.31
Rot. Bonds5

About 2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate

2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate (PubChem CID 71554829) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
PubChem CID71554829
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN1C(=O)c2cccc3c(N4CCN(C)CC4)ccc(c23)C1=O
InChIInChI=1S/C23H25N3O4/c1-15(2)23(29)30-14-13-26-21(27)17-6-4-5-16-19(25-11-9-24(3)10-12-25)8-7-18(20(16)17)22(26)28/h4-8H,1,9-14H2,2-3H3
InChIKeyDULWHEAOMXNWNP-UHFFFAOYSA-N
XLogP2.31
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl acetate
CID 541279
2-(1,3-dioxo-6-phenoxybenzo[de]isoquinolin-2-yl)ethyl 2-methylprop-2-enoate
CID 137492494
2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3392794
2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate
CID 4138512
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3495785
6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate
CID 11662663
2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione
CID 177480443
6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 171716666
2-[4-(2-heptyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]ethylazanium chloride
CID 172857623
3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate
CID 4556705
2-[6-methoxy-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
CID 137492140
2-[cyclohexyl-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl 2-methylprop-2-enoate
CID 58942707

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate (CID 71554829) is 2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN1C(=O)c2cccc3c(N4CCN(C)CC4)ccc(c23)C1=O.
What is the InChIKey of 2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate?
The InChIKey is DULWHEAOMXNWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15(2)23(29)30-14-13-26-21(27)17-6-4-5-16-19(25-11-9-24(3)10-12-25)8-7-18(20(16)17)22(26)28/h4-8H,1,9-14H2,2-3H3.
What are the key properties of 2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate?
2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate has a molecular weight of 407.47 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 71554829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).