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'}

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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).