3-[2-[3-[2-(6-indazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione

C40H32N6O5 — CID 44815861

IUPAC3-[2-[3-[2-(6-indazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione
SMILESO=C1c2cccc3c(-n4ncc5ccccc54)ccc(c23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O
InChIInChI=1S/C40H32N6O5/c47-37-28-9-3-7-26-33(46-32-11-2-1-6-25(32)23-43-46)13-12-30(34(26)28)39(49)44(37)19-17-41-15-5-16-42-18-20-45-38(48)29-10-4-8-27-35(29)31(40(45)50)22-24-14-21-51-36(24)27/h1-4,6-14,21-23,41-42H,5,15-20H2
InChIKeyZNKCFDWCNVCHQI-UHFFFAOYSA-N
MW676.73 g/mol
LogP5.54
Rot. Bonds11

About 3-[2-[3-[2-(6-indazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione

3-[2-[3-[2-(6-indazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione (PubChem CID 44815861) has the molecular formula C40H32N6O5 and a molecular weight of 676.73 g/mol. Its IUPAC name is 3-[2-[3-[2-(6-indazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione.

Molecular Properties

Compound Name3-[2-[3-[2-(6-indazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione
PubChem CID44815861
Molecular FormulaC40H32N6O5
Molecular Weight676.73 g/mol
Exact Mass676.24
IUPAC Name3-[2-[3-[2-(6-indazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione
SMILESO=C1c2cccc3c(-n4ncc5ccccc54)ccc(c23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O
InChIInChI=1S/C40H32N6O5/c47-37-28-9-3-7-26-33(46-32-11-2-1-6-25(32)23-43-46)13-12-30(34(26)28)39(49)44(37)19-17-41-15-5-16-42-18-20-45-38(48)29-10-4-8-27-35(29)31(40(45)50)22-24-14-21-51-36(24)27/h1-4,6-14,21-23,41-42H,5,15-20H2
InChIKeyZNKCFDWCNVCHQI-UHFFFAOYSA-N
XLogP5.54
TPSA129.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.73
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[2-(6-indazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-(6-indazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione?
The IUPAC name of 3-[2-[3-[2-(6-indazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione (CID 44815861) is 3-[2-[3-[2-(6-indazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione.
What is the SMILES notation for 3-[2-[3-[2-(6-indazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione?
The canonical SMILES for 3-[2-[3-[2-(6-indazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione is O=C1c2cccc3c(-n4ncc5ccccc54)ccc(c23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O.
What is the InChIKey of 3-[2-[3-[2-(6-indazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione?
The InChIKey is ZNKCFDWCNVCHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6O5/c47-37-28-9-3-7-26-33(46-32-11-2-1-6-25(32)23-43-46)13-12-30(34(26)28)39(49)44(37)19-17-41-15-5-16-42-18-20-45-38(48)29-10-4-8-27-35(29)31(40(45)50)22-24-14-21-51-36(24)27/h1-4,6-14,21-23,41-42H,5,15-20H2.
What are the key properties of 3-[2-[3-[2-(6-indazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione?
3-[2-[3-[2-(6-indazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione has a molecular weight of 676.73 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-(6-indazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione is sourced from PubChem (CID 44815861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).