1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea

C22H20N4O3 — CID 108873409

IUPAC1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea
SMILESCC(C)(C)N1C(=O)c2ccc(NC(=O)Nc3cccc4cccnc34)cc2C1=O
InChIInChI=1S/C22H20N4O3/c1-22(2,3)26-19(27)15-10-9-14(12-16(15)20(26)28)24-21(29)25-17-8-4-6-13-7-5-11-23-18(13)17/h4-12H,1-3H3,(H2,24,25,29)
InChIKeyIBERDARUOTXXMU-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.27
Rot. Bonds2

About 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea

1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea (PubChem CID 108873409) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea
PubChem CID108873409
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea
SMILESCC(C)(C)N1C(=O)c2ccc(NC(=O)Nc3cccc4cccnc34)cc2C1=O
InChIInChI=1S/C22H20N4O3/c1-22(2,3)26-19(27)15-10-9-14(12-16(15)20(26)28)24-21(29)25-17-8-4-6-13-7-5-11-23-18(13)17/h4-12H,1-3H3,(H2,24,25,29)
InChIKeyIBERDARUOTXXMU-UHFFFAOYSA-N
XLogP4.27
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea
CID 108873170
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea
CID 108873381
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,6-dichlorophenyl)urea
CID 108873432
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea
CID 108873285
1-quinolin-8-yl-3-(3,4,5-trihydroxyphenyl)urea
CID 108871921
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea
CID 108873240
1-(2,5-dimethylphenyl)-3-quinolin-8-ylurea
CID 48742637
1-(3-oxo-1-propyl-2H-indazol-5-yl)-3-quinolin-8-ylurea
CID 42634103
1-(4-chloro-2-methylphenyl)-3-quinolin-8-ylurea
CID 108991844
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea
CID 108873345
2,2-dimethyl-N-quinolin-8-ylpropanamide;molecular hydrogen
CID 143593011
1-pyridin-2-yl-3-quinolin-8-ylurea
CID 110491789

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea?
The IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea (CID 108873409) is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea.
What is the SMILES notation for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea?
The canonical SMILES for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea is CC(C)(C)N1C(=O)c2ccc(NC(=O)Nc3cccc4cccnc34)cc2C1=O.
What is the InChIKey of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea?
The InChIKey is IBERDARUOTXXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-22(2,3)26-19(27)15-10-9-14(12-16(15)20(26)28)24-21(29)25-17-8-4-6-13-7-5-11-23-18(13)17/h4-12H,1-3H3,(H2,24,25,29).
What are the key properties of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea?
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea has a molecular weight of 388.43 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea is sourced from PubChem (CID 108873409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).