1-(4-cyanophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea

C24H21N5O3 — CID 11711597

IUPAC1-(4-cyanophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea
SMILESCN(C)CCN1C(=O)c2cccc3cc(NC(=O)Nc4ccc(C#N)cc4)cc(c23)C1=O
InChIInChI=1S/C24H21N5O3/c1-28(2)10-11-29-22(30)19-5-3-4-16-12-18(13-20(21(16)19)23(29)31)27-24(32)26-17-8-6-15(14-25)7-9-17/h3-9,12-13H,10-11H2,1-2H3,(H2,26,27,32)
InChIKeyHNSCQLRUYJFMJQ-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.51
Rot. Bonds5

About 1-(4-cyanophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea

1-(4-cyanophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea (PubChem CID 11711597) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea
PubChem CID11711597
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name1-(4-cyanophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea
SMILESCN(C)CCN1C(=O)c2cccc3cc(NC(=O)Nc4ccc(C#N)cc4)cc(c23)C1=O
InChIInChI=1S/C24H21N5O3/c1-28(2)10-11-29-22(30)19-5-3-4-16-12-18(13-20(21(16)19)23(29)31)27-24(32)26-17-8-6-15(14-25)7-9-17/h3-9,12-13H,10-11H2,1-2H3,(H2,26,27,32)
InChIKeyHNSCQLRUYJFMJQ-UHFFFAOYSA-N
XLogP3.51
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea (CID 11711597) is 1-(4-cyanophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea is CN(C)CCN1C(=O)c2cccc3cc(NC(=O)Nc4ccc(C#N)cc4)cc(c23)C1=O.
What is the InChIKey of 1-(4-cyanophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea?
The InChIKey is HNSCQLRUYJFMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-28(2)10-11-29-22(30)19-5-3-4-16-12-18(13-20(21(16)19)23(29)31)27-24(32)26-17-8-6-15(14-25)7-9-17/h3-9,12-13H,10-11H2,1-2H3,(H2,26,27,32).
What are the key properties of 1-(4-cyanophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea?
1-(4-cyanophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea has a molecular weight of 427.46 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea is sourced from PubChem (CID 11711597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).