2-[2-(2-aminoethoxy)ethoxy]-N-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]acetamide

C44H45N9O7 — CID 58690537

IUPAC2-[2-(2-aminoethoxy)ethoxy]-N-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]acetamide
SMILESCN(CCCN(CCN1C(=O)c2cccc3c(-n4ccnc4)ccc(c23)C1=O)C(=O)COCCOCCN)CCN1C(=O)c2cccc3c(-n4ccnc4)ccc(c23)C1=O
InChIInChI=1S/C44H45N9O7/c1-48(20-22-52-41(55)32-7-2-5-30-36(50-18-14-46-28-50)11-9-34(39(30)32)43(52)57)16-4-17-49(38(54)27-60-26-25-59-24-13-45)21-23-53-42(56)33-8-3-6-31-37(51-19-15-47-29-51)12-10-35(40(31)33)44(53)58/h2-3,5-12,14-15,18-19,28-29H,4,13,16-17,20-27,45H2,1H3
InChIKeyZVBDLLZBCONGOY-UHFFFAOYSA-N
MW811.90 g/mol
LogP3.40
Rot. Bonds19

About 2-[2-(2-aminoethoxy)ethoxy]-N-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]acetamide

2-[2-(2-aminoethoxy)ethoxy]-N-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]acetamide (PubChem CID 58690537) has the molecular formula C44H45N9O7 and a molecular weight of 811.90 g/mol. Its IUPAC name is 2-[2-(2-aminoethoxy)ethoxy]-N-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]acetamide.

Molecular Properties

Compound Name2-[2-(2-aminoethoxy)ethoxy]-N-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]acetamide
PubChem CID58690537
Molecular FormulaC44H45N9O7
Molecular Weight811.90 g/mol
Exact Mass811.34
IUPAC Name2-[2-(2-aminoethoxy)ethoxy]-N-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]acetamide
SMILESCN(CCCN(CCN1C(=O)c2cccc3c(-n4ccnc4)ccc(c23)C1=O)C(=O)COCCOCCN)CCN1C(=O)c2cccc3c(-n4ccnc4)ccc(c23)C1=O
InChIInChI=1S/C44H45N9O7/c1-48(20-22-52-41(55)32-7-2-5-30-36(50-18-14-46-28-50)11-9-34(39(30)32)43(52)57)16-4-17-49(38(54)27-60-26-25-59-24-13-45)21-23-53-42(56)33-8-3-6-31-37(51-19-15-47-29-51)12-10-35(40(31)33)44(53)58/h2-3,5-12,14-15,18-19,28-29H,4,13,16-17,20-27,45H2,1H3
InChIKeyZVBDLLZBCONGOY-UHFFFAOYSA-N
XLogP3.40
TPSA178.43 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.90
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[2-(2-aminoethoxy)ethoxy]-N-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]acetamide with MolForge

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Related Compounds

2-[2-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione;2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione;2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione
CID 158308034
2-[2-[3-[cyclopropylmethyl(propyl)amino]propyl-methylamino]ethyl]-6-imidazol-1-ylbenzo[de]isoquinoline-1,3-dione
CID 89343146
6-imidazol-1-yl-2-[2-[N-methyl-3-[methyl(propyl)amino]anilino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 89343177
6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 58690401
2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 68583900
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
CID 143501202
11-[2-[3-[2-(10,12-dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propyl-methylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
CID 10416845
2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]amino]ethyl acetate
CID 143238185
6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione
CID 14281449
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[2-(2-hydroxyethoxy)ethyl]amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;propane
CID 143238299
2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate
CID 89309118
3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate
CID 4556705

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethoxy)ethoxy]-N-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]acetamide?
The IUPAC name of 2-[2-(2-aminoethoxy)ethoxy]-N-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]acetamide (CID 58690537) is 2-[2-(2-aminoethoxy)ethoxy]-N-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]acetamide.
What is the SMILES notation for 2-[2-(2-aminoethoxy)ethoxy]-N-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]acetamide?
The canonical SMILES for 2-[2-(2-aminoethoxy)ethoxy]-N-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]acetamide is CN(CCCN(CCN1C(=O)c2cccc3c(-n4ccnc4)ccc(c23)C1=O)C(=O)COCCOCCN)CCN1C(=O)c2cccc3c(-n4ccnc4)ccc(c23)C1=O.
What is the InChIKey of 2-[2-(2-aminoethoxy)ethoxy]-N-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]acetamide?
The InChIKey is ZVBDLLZBCONGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N9O7/c1-48(20-22-52-41(55)32-7-2-5-30-36(50-18-14-46-28-50)11-9-34(39(30)32)43(52)57)16-4-17-49(38(54)27-60-26-25-59-24-13-45)21-23-53-42(56)33-8-3-6-31-37(51-19-15-47-29-51)12-10-35(40(31)33)44(53)58/h2-3,5-12,14-15,18-19,28-29H,4,13,16-17,20-27,45H2,1H3.
What are the key properties of 2-[2-(2-aminoethoxy)ethoxy]-N-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]acetamide?
2-[2-(2-aminoethoxy)ethoxy]-N-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]acetamide has a molecular weight of 811.90 g/mol, XLogP of 3.40, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethoxy)ethoxy]-N-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]acetamide is sourced from PubChem (CID 58690537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).