4-[[6-[2-[4-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoic acid

C40H43N3O10 — CID 102335851

IUPAC4-[[6-[2-[4-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoic acid
SMILESCCOC(=O)COCCN(CCOCC(=O)OCC)c1ccc(CCNc2ccc3c4c(cccc24)C(=O)N(Cc2ccc(C(=O)O)cc2)C3=O)cc1
InChIInChI=1S/C40H43N3O10/c1-3-52-35(44)25-50-22-20-42(21-23-51-26-36(45)53-4-2)30-14-10-27(11-15-30)18-19-41-34-17-16-33-37-31(34)6-5-7-32(37)38(46)43(39(33)47)24-28-8-12-29(13-9-28)40(48)49/h5-17,41H,3-4,18-26H2,1-2H3,(H,48,49)
InChIKeyVKCWBIXJMIRKEI-UHFFFAOYSA-N
MW725.79 g/mol
LogP4.95
Rot. Bonds20

About 4-[[6-[2-[4-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoic acid

4-[[6-[2-[4-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoic acid (PubChem CID 102335851) has the molecular formula C40H43N3O10 and a molecular weight of 725.79 g/mol. Its IUPAC name is 4-[[6-[2-[4-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[2-[4-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoic acid
PubChem CID102335851
Molecular FormulaC40H43N3O10
Molecular Weight725.79 g/mol
Exact Mass725.29
IUPAC Name4-[[6-[2-[4-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoic acid
SMILESCCOC(=O)COCCN(CCOCC(=O)OCC)c1ccc(CCNc2ccc3c4c(cccc24)C(=O)N(Cc2ccc(C(=O)O)cc2)C3=O)cc1
InChIInChI=1S/C40H43N3O10/c1-3-52-35(44)25-50-22-20-42(21-23-51-26-36(45)53-4-2)30-14-10-27(11-15-30)18-19-41-34-17-16-33-37-31(34)6-5-7-32(37)38(46)43(39(33)47)24-28-8-12-29(13-9-28)40(48)49/h5-17,41H,3-4,18-26H2,1-2H3,(H,48,49)
InChIKeyVKCWBIXJMIRKEI-UHFFFAOYSA-N
XLogP4.95
TPSA161.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.79
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-[4-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[2-[4-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoic acid (CID 102335851) is 4-[[6-[2-[4-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[2-[4-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[2-[4-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoic acid is CCOC(=O)COCCN(CCOCC(=O)OCC)c1ccc(CCNc2ccc3c4c(cccc24)C(=O)N(Cc2ccc(C(=O)O)cc2)C3=O)cc1.
What is the InChIKey of 4-[[6-[2-[4-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoic acid?
The InChIKey is VKCWBIXJMIRKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N3O10/c1-3-52-35(44)25-50-22-20-42(21-23-51-26-36(45)53-4-2)30-14-10-27(11-15-30)18-19-41-34-17-16-33-37-31(34)6-5-7-32(37)38(46)43(39(33)47)24-28-8-12-29(13-9-28)40(48)49/h5-17,41H,3-4,18-26H2,1-2H3,(H,48,49).
What are the key properties of 4-[[6-[2-[4-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoic acid?
4-[[6-[2-[4-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoic acid has a molecular weight of 725.79 g/mol, XLogP of 4.95, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-[4-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 102335851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).