8-[1,3-dioxo-2-(2-phenylethyl)benzo[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

C39H27N3O4 — CID 166048043

IUPAC8-[1,3-dioxo-2-(2-phenylethyl)benzo[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
SMILESO=C1c2cccc3c(-c4ncc5c6c(cccc46)C(=O)N(CCc4ccccc4)C5=O)ccc(c23)C(=O)N1CCc1ccccc1
InChIInChI=1S/C39H27N3O4/c43-36-29-15-7-13-26-27(17-18-31(33(26)29)38(45)41(36)21-19-24-9-3-1-4-10-24)35-28-14-8-16-30-34(28)32(23-40-35)39(46)42(37(30)44)22-20-25-11-5-2-6-12-25/h1-18,23H,19-22H2
InChIKeyWOWIVRSQZGPDCG-UHFFFAOYSA-N
MW601.66 g/mol
LogP6.73
Rot. Bonds7

About 8-[1,3-dioxo-2-(2-phenylethyl)benzo[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-[1,3-dioxo-2-(2-phenylethyl)benzo[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 166048043) has the molecular formula C39H27N3O4 and a molecular weight of 601.66 g/mol. Its IUPAC name is 8-[1,3-dioxo-2-(2-phenylethyl)benzo[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-[1,3-dioxo-2-(2-phenylethyl)benzo[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 CID166048043
Molecular FormulaC39H27N3O4
Molecular Weight601.66 g/mol
Exact Mass601.20
IUPAC Name8-[1,3-dioxo-2-(2-phenylethyl)benzo[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
SMILESO=C1c2cccc3c(-c4ncc5c6c(cccc46)C(=O)N(CCc4ccccc4)C5=O)ccc(c23)C(=O)N1CCc1ccccc1
InChIInChI=1S/C39H27N3O4/c43-36-29-15-7-13-26-27(17-18-31(33(26)29)38(45)41(36)21-19-24-9-3-1-4-10-24)35-28-14-8-16-30-34(28)32(23-40-35)39(46)42(37(30)44)22-20-25-11-5-2-6-12-25/h1-18,23H,19-22H2
InChIKeyWOWIVRSQZGPDCG-UHFFFAOYSA-N
XLogP6.73
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[1,3-dioxo-2-(2-phenylethyl)benzo[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-[1,3-dioxo-2-(2-phenylethyl)benzo[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-[1,3-dioxo-2-(2-phenylethyl)benzo[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 166048043) is 8-[1,3-dioxo-2-(2-phenylethyl)benzo[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-[1,3-dioxo-2-(2-phenylethyl)benzo[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-[1,3-dioxo-2-(2-phenylethyl)benzo[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 O=C1c2cccc3c(-c4ncc5c6c(cccc46)C(=O)N(CCc4ccccc4)C5=O)ccc(c23)C(=O)N1CCc1ccccc1.
What is the InChIKey of 8-[1,3-dioxo-2-(2-phenylethyl)benzo[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 WOWIVRSQZGPDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N3O4/c43-36-29-15-7-13-26-27(17-18-31(33(26)29)38(45)41(36)21-19-24-9-3-1-4-10-24)35-28-14-8-16-30-34(28)32(23-40-35)39(46)42(37(30)44)22-20-25-11-5-2-6-12-25/h1-18,23H,19-22H2.
What are the key properties of 8-[1,3-dioxo-2-(2-phenylethyl)benzo[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-[1,3-dioxo-2-(2-phenylethyl)benzo[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 601.66 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1,3-dioxo-2-(2-phenylethyl)benzo[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 166048043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).