[2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid

C49H64B2N6O8 — CID 59903605

IUPAC[2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid
SMILESCN(C)c1ccc(CN(CCCCCCN(CCN2C(=O)c3cccc4c(NCCOCCOCCN)ccc(c34)C2=O)Cc2ccccc2B(O)O)Cc2ccccc2B(O)O)cc1
InChIInChI=1S/C49H64B2N6O8/c1-54(2)40-20-18-37(19-21-40)34-56(36-39-13-6-8-17-45(39)51(62)63)27-10-4-3-9-26-55(35-38-12-5-7-16-44(38)50(60)61)28-29-57-48(58)42-15-11-14-41-46(23-22-43(47(41)42)49(57)59)53-25-31-65-33-32-64-30-24-52/h5-8,11-23,53,60-63H,3-4,9-10,24-36,52H2,1-2H3
InChIKeyLDHXSBLGTXWYPA-UHFFFAOYSA-N
MW886.71 g/mol
LogP3.03
Rot. Bonds28

About [2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid

[2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid (PubChem CID 59903605) has the molecular formula C49H64B2N6O8 and a molecular weight of 886.71 g/mol. Its IUPAC name is [2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid
PubChem CID59903605
Molecular FormulaC49H64B2N6O8
Molecular Weight886.71 g/mol
Exact Mass886.50
IUPAC Name[2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid
SMILESCN(C)c1ccc(CN(CCCCCCN(CCN2C(=O)c3cccc4c(NCCOCCOCCN)ccc(c34)C2=O)Cc2ccccc2B(O)O)Cc2ccccc2B(O)O)cc1
InChIInChI=1S/C49H64B2N6O8/c1-54(2)40-20-18-37(19-21-40)34-56(36-39-13-6-8-17-45(39)51(62)63)27-10-4-3-9-26-55(35-38-12-5-7-16-44(38)50(60)61)28-29-57-48(58)42-15-11-14-41-46(23-22-43(47(41)42)49(57)59)53-25-31-65-33-32-64-30-24-52/h5-8,11-23,53,60-63H,3-4,9-10,24-36,52H2,1-2H3
InChIKeyLDHXSBLGTXWYPA-UHFFFAOYSA-N
XLogP3.03
TPSA184.53 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.71
LogP ≤ 53.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
CID 86275855
6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
CID 165150092
6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-4-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
CID 167424763
6-[2-(diethylamino)ethylamino]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 44579342
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854376
4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid
CID 171854350
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341
11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854359

Frequently Asked Questions

What is the IUPAC name of [2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid (CID 59903605) is [2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid is CN(C)c1ccc(CN(CCCCCCN(CCN2C(=O)c3cccc4c(NCCOCCOCCN)ccc(c34)C2=O)Cc2ccccc2B(O)O)Cc2ccccc2B(O)O)cc1.
What is the InChIKey of [2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid?
The InChIKey is LDHXSBLGTXWYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64B2N6O8/c1-54(2)40-20-18-37(19-21-40)34-56(36-39-13-6-8-17-45(39)51(62)63)27-10-4-3-9-26-55(35-38-12-5-7-16-44(38)50(60)61)28-29-57-48(58)42-15-11-14-41-46(23-22-43(47(41)42)49(57)59)53-25-31-65-33-32-64-30-24-52/h5-8,11-23,53,60-63H,3-4,9-10,24-36,52H2,1-2H3.
What are the key properties of [2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid?
[2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid has a molecular weight of 886.71 g/mol, XLogP of 3.03, 28 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-[2-[6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl-[(2-boronophenyl)methyl]amino]hexyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 59903605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).