methyl 4-[[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]methyl]benzoate

C27H27N3O4 — CID 2877260

IUPACmethyl 4-[[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIInChI=1S/C27H27N3O4/c1-34-27(33)21-10-8-19(9-11-21)18-29-14-12-28(13-15-29)16-17-30-25(31)22-6-2-4-20-5-3-7-23(24(20)22)26(30)32/h2-11H,12-18H2,1H3
InChIKeyOFLONBQJHLDHKQ-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.04
Rot. Bonds6

About methyl 4-[[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]methyl]benzoate

methyl 4-[[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]methyl]benzoate (PubChem CID 2877260) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 4-[[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]methyl]benzoate
PubChem CID2877260
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Namemethyl 4-[[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIInChI=1S/C27H27N3O4/c1-34-27(33)21-10-8-19(9-11-21)18-29-14-12-28(13-15-29)16-17-30-25(31)22-6-2-4-20-5-3-7-23(24(20)22)26(30)32/h2-11H,12-18H2,1H3
InChIKeyOFLONBQJHLDHKQ-UHFFFAOYSA-N
XLogP3.04
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]methyl]benzoate (CID 2877260) is methyl 4-[[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is OFLONBQJHLDHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-34-27(33)21-10-8-19(9-11-21)18-29-14-12-28(13-15-29)16-17-30-25(31)22-6-2-4-20-5-3-7-23(24(20)22)26(30)32/h2-11H,12-18H2,1H3.
What are the key properties of methyl 4-[[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]methyl]benzoate?
methyl 4-[[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 457.53 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 2877260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).