3-[1-[1-[1-(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 88946123

IUPAC3-[1-[1-[1-(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
SMILESCCC(NC(C)N1C(=O)c2cccc3c(-n4ncc5ccccc54)ccc(c23)C1=O)NC(C)N1C(=O)c2cccc3c2c(cc2ccoc23)C1=O
InChIInChI=1S/C40H32N6O5/c1-4-33(43-22(3)45-38(48)28-13-8-11-26-35(28)30(40(45)50)19-23-17-18-51-36(23)26)42-21(2)44-37(47)27-12-7-10-25-32(16-15-29(34(25)27)39(44)49)46-31-14-6-5-9-24(31)20-41-46/h5-22,33,42-43H,4H2,1-3H3
InChIKeySNRBFUWJEIETEN-UHFFFAOYSA-N
MW676.73 g/mol
LogP6.58
Rot. Bonds8

About 3-[1-[1-[1-(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-[1-[1-[1-(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 88946123) has the molecular formula C40H32N6O5 and a molecular weight of 676.73 g/mol. Its IUPAC name is 3-[1-[1-[1-(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-[1-[1-[1-(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 CID88946123
Molecular FormulaC40H32N6O5
Molecular Weight676.73 g/mol
Exact Mass676.24
IUPAC Name3-[1-[1-[1-(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
SMILESCCC(NC(C)N1C(=O)c2cccc3c(-n4ncc5ccccc54)ccc(c23)C1=O)NC(C)N1C(=O)c2cccc3c2c(cc2ccoc23)C1=O
InChIInChI=1S/C40H32N6O5/c1-4-33(43-22(3)45-38(48)28-13-8-11-26-35(28)30(40(45)50)19-23-17-18-51-36(23)26)42-21(2)44-37(47)27-12-7-10-25-32(16-15-29(34(25)27)39(44)49)46-31-14-6-5-9-24(31)20-41-46/h5-22,33,42-43H,4H2,1-3H3
InChIKeySNRBFUWJEIETEN-UHFFFAOYSA-N
XLogP6.58
TPSA129.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.73
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[1-[1-[1-(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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[1-(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-[1-[1-[1-(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 88946123) is 3-[1-[1-[1-(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-[1-[1-[1-(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-[1-[1-[1-(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 CCC(NC(C)N1C(=O)c2cccc3c(-n4ncc5ccccc54)ccc(c23)C1=O)NC(C)N1C(=O)c2cccc3c2c(cc2ccoc23)C1=O.
What is the InChIKey of 3-[1-[1-[1-(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 SNRBFUWJEIETEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6O5/c1-4-33(43-22(3)45-38(48)28-13-8-11-26-35(28)30(40(45)50)19-23-17-18-51-36(23)26)42-21(2)44-37(47)27-12-7-10-25-32(16-15-29(34(25)27)39(44)49)46-31-14-6-5-9-24(31)20-41-46/h5-22,33,42-43H,4H2,1-3H3.
What are the key properties of 3-[1-[1-[1-(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-[1-[1-[1-(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 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[1-(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 88946123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).