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'}

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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).