2-[2-(diethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione

C26H25N5O2 — CID 52915404

IUPAC2-[2-(diethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione
SMILESCCN(CC)CCN1C(=O)c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C1=O
InChIInChI=1S/C26H25N5O2/c1-3-29(4-2)15-16-30-25(32)20-12-8-11-19-23(14-13-21(24(19)20)26(30)33)31-17-22(27-28-31)18-9-6-5-7-10-18/h5-14,17H,3-4,15-16H2,1-2H3
InChIKeyATZWXHOLPCHRGX-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.03
Rot. Bonds7

About 2-[2-(diethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione

2-[2-(diethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 52915404) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID52915404
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name2-[2-(diethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione
SMILESCCN(CC)CCN1C(=O)c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C1=O
InChIInChI=1S/C26H25N5O2/c1-3-29(4-2)15-16-30-25(32)20-12-8-11-19-23(14-13-21(24(19)20)26(30)33)31-17-22(27-28-31)18-9-6-5-7-10-18/h5-14,17H,3-4,15-16H2,1-2H3
InChIKeyATZWXHOLPCHRGX-UHFFFAOYSA-N
XLogP4.03
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 10639336
CID 10639336
CID 10757977
CID 10757977
CID 545069
CID 545069
CID 839988
CID 839988
CID 910931
CID 910931
CID 2193273
CID 2193273
CID 52915403
CID 52915403
CID 52915524
CID 52915524
CID 56966154
CID 56966154
CID 56966155
CID 56966155
CID 56966156
CID 56966156
CID 56966227
CID 56966227

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(diethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione (CID 52915404) is 2-[2-(diethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(diethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(diethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione is CCN(CC)CCN1C(=O)c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C1=O.
What is the InChIKey of 2-[2-(diethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is ATZWXHOLPCHRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-3-29(4-2)15-16-30-25(32)20-12-8-11-19-23(14-13-21(24(19)20)26(30)33)31-17-22(27-28-31)18-9-6-5-7-10-18/h5-14,17H,3-4,15-16H2,1-2H3.
What are the key properties of 2-[2-(diethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione?
2-[2-(diethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 439.52 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 52915404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).