8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

C47H36N4O4 — CID 167210685

IUPAC8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESNCCc1cccc(-c2ccc(CCN3C(=O)c4cccc5c(-c6ncc7c8c(cccc68)C(=O)N(CCc6ccccc6)C7=O)ccc(c45)C3=O)cc2)c1
InChIInChI=1S/C47H36N4O4/c48-24-21-31-9-4-10-33(27-31)32-17-15-30(16-18-32)23-26-50-44(52)37-13-5-11-34-35(19-20-39(41(34)37)46(50)54)43-36-12-6-14-38-42(36)40(28-49-43)47(55)51(45(38)53)25-22-29-7-2-1-3-8-29/h1-20,27-28H,21-26,48H2
InChIKeyIMWQROFYWTVVOJ-UHFFFAOYSA-N
MW720.83 g/mol
LogP7.90
Rot. Bonds10

About 8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (PubChem CID 167210685) has the molecular formula C47H36N4O4 and a molecular weight of 720.83 g/mol. Its IUPAC name is 8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.

Molecular Properties

Compound Name8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
PubChem CID167210685
Molecular FormulaC47H36N4O4
Molecular Weight720.83 g/mol
Exact Mass720.27
IUPAC Name8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESNCCc1cccc(-c2ccc(CCN3C(=O)c4cccc5c(-c6ncc7c8c(cccc68)C(=O)N(CCc6ccccc6)C7=O)ccc(c45)C3=O)cc2)c1
InChIInChI=1S/C47H36N4O4/c48-24-21-31-9-4-10-33(27-31)32-17-15-30(16-18-32)23-26-50-44(52)37-13-5-11-34-35(19-20-39(41(34)37)46(50)54)43-36-12-6-14-38-42(36)40(28-49-43)47(55)51(45(38)53)25-22-29-7-2-1-3-8-29/h1-20,27-28H,21-26,48H2
InChIKeyIMWQROFYWTVVOJ-UHFFFAOYSA-N
XLogP7.90
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.83
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The IUPAC name of 8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (CID 167210685) is 8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.
What is the SMILES notation for 8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The canonical SMILES for 8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is NCCc1cccc(-c2ccc(CCN3C(=O)c4cccc5c(-c6ncc7c8c(cccc68)C(=O)N(CCc6ccccc6)C7=O)ccc(c45)C3=O)cc2)c1.
What is the InChIKey of 8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The InChIKey is IMWQROFYWTVVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N4O4/c48-24-21-31-9-4-10-33(27-31)32-17-15-30(16-18-32)23-26-50-44(52)37-13-5-11-34-35(19-20-39(41(34)37)46(50)54)43-36-12-6-14-38-42(36)40(28-49-43)47(55)51(45(38)53)25-22-29-7-2-1-3-8-29/h1-20,27-28H,21-26,48H2.
What are the key properties of 8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione has a molecular weight of 720.83 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is sourced from PubChem (CID 167210685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).