1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea

C26H20N4O3 — CID 50740498

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea
SMILESO=C(NCC(c1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc2ncccc2c1
InChIInChI=1S/C26H20N4O3/c31-24-20-10-4-5-11-21(20)25(32)30(24)23(17-7-2-1-3-8-17)16-28-26(33)29-19-12-13-22-18(15-19)9-6-14-27-22/h1-15,23H,16H2,(H2,28,29,33)
InChIKeyZCMCIIGGZFTZGQ-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.39
Rot. Bonds5

About 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea

1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea (PubChem CID 50740498) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea
PubChem CID50740498
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea
SMILESO=C(NCC(c1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc2ncccc2c1
InChIInChI=1S/C26H20N4O3/c31-24-20-10-4-5-11-21(20)25(32)30(24)23(17-7-2-1-3-8-17)16-28-26(33)29-19-12-13-22-18(15-19)9-6-14-27-22/h1-15,23H,16H2,(H2,28,29,33)
InChIKeyZCMCIIGGZFTZGQ-UHFFFAOYSA-N
XLogP4.39
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea
CID 50740575
1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea
CID 50740594
N-quinolin-6-ylbenzamide
CID 833617
N,N'-di(quinolin-6-yl)propanediamide
CID 2837594
1-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)methyl]-3-quinolin-6-ylurea
CID 53277010
1-[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-3-quinolin-6-ylurea
CID 97282429
2-chloro-N-quinolin-6-ylacetamide
CID 3144388
3-hydroxy-2-(quinolin-6-ylcarbamoylamino)butanoic acid
CID 62636014
1-quinolin-4-yl-3-quinolin-6-ylurea
CID 18475500
ethyl 4-(quinolin-6-ylcarbamoylamino)benzoate
CID 165177435
2-(quinolin-6-ylmethyl)isoindole-1,3-dione
CID 23079294
2,3-dimethyl-4-oxo-4-(quinolin-6-ylamino)butanoic acid
CID 103498293

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea (CID 50740498) is 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea is O=C(NCC(c1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc2ncccc2c1.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea?
The InChIKey is ZCMCIIGGZFTZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3/c31-24-20-10-4-5-11-21(20)25(32)30(24)23(17-7-2-1-3-8-17)16-28-26(33)29-19-12-13-22-18(15-19)9-6-14-27-22/h1-15,23H,16H2,(H2,28,29,33).
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea?
1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea has a molecular weight of 436.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea is sourced from PubChem (CID 50740498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).