5-[[4-(dibenzylamino)-6-[(1,3-dioxoisoindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione

C33H24N8O4 — CID 147161435

IUPAC5-[[4-(dibenzylamino)-6-[(1,3-dioxoisoindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3nc(Nc4ccc5c(c4)C(=O)NC5=O)nc(N(Cc4ccccc4)Cc4ccccc4)n3)ccc21
InChIInChI=1S/C33H24N8O4/c42-27-23-13-11-21(15-25(23)29(44)36-27)34-31-38-32(35-22-12-14-24-26(16-22)30(45)37-28(24)43)40-33(39-31)41(17-19-7-3-1-4-8-19)18-20-9-5-2-6-10-20/h1-16H,17-18H2,(H,36,42,44)(H,37,43,45)(H2,34,35,38,39,40)
InChIKeyBVXPNYMRURXUHO-UHFFFAOYSA-N
MW596.61 g/mol
LogP4.33
Rot. Bonds9

About 5-[[4-(dibenzylamino)-6-[(1,3-dioxoisoindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione

5-[[4-(dibenzylamino)-6-[(1,3-dioxoisoindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione (PubChem CID 147161435) has the molecular formula C33H24N8O4 and a molecular weight of 596.61 g/mol. Its IUPAC name is 5-[[4-(dibenzylamino)-6-[(1,3-dioxoisoindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[4-(dibenzylamino)-6-[(1,3-dioxoisoindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
PubChem CID147161435
Molecular FormulaC33H24N8O4
Molecular Weight596.61 g/mol
Exact Mass596.19
IUPAC Name5-[[4-(dibenzylamino)-6-[(1,3-dioxoisoindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3nc(Nc4ccc5c(c4)C(=O)NC5=O)nc(N(Cc4ccccc4)Cc4ccccc4)n3)ccc21
InChIInChI=1S/C33H24N8O4/c42-27-23-13-11-21(15-25(23)29(44)36-27)34-31-38-32(35-22-12-14-24-26(16-22)30(45)37-28(24)43)40-33(39-31)41(17-19-7-3-1-4-8-19)18-20-9-5-2-6-10-20/h1-16H,17-18H2,(H,36,42,44)(H,37,43,45)(H2,34,35,38,39,40)
InChIKeyBVXPNYMRURXUHO-UHFFFAOYSA-N
XLogP4.33
TPSA158.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.61
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dibenzylamino)-6-[(1,3-dioxoisoindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
The IUPAC name of 5-[[4-(dibenzylamino)-6-[(1,3-dioxoisoindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione (CID 147161435) is 5-[[4-(dibenzylamino)-6-[(1,3-dioxoisoindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione.
What is the SMILES notation for 5-[[4-(dibenzylamino)-6-[(1,3-dioxoisoindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
The canonical SMILES for 5-[[4-(dibenzylamino)-6-[(1,3-dioxoisoindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione is O=C1NC(=O)c2cc(Nc3nc(Nc4ccc5c(c4)C(=O)NC5=O)nc(N(Cc4ccccc4)Cc4ccccc4)n3)ccc21.
What is the InChIKey of 5-[[4-(dibenzylamino)-6-[(1,3-dioxoisoindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
The InChIKey is BVXPNYMRURXUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N8O4/c42-27-23-13-11-21(15-25(23)29(44)36-27)34-31-38-32(35-22-12-14-24-26(16-22)30(45)37-28(24)43)40-33(39-31)41(17-19-7-3-1-4-8-19)18-20-9-5-2-6-10-20/h1-16H,17-18H2,(H,36,42,44)(H,37,43,45)(H2,34,35,38,39,40).
What are the key properties of 5-[[4-(dibenzylamino)-6-[(1,3-dioxoisoindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
5-[[4-(dibenzylamino)-6-[(1,3-dioxoisoindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione has a molecular weight of 596.61 g/mol, XLogP of 4.33, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dibenzylamino)-6-[(1,3-dioxoisoindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 147161435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).