1-quinolin-8-yl-3-(3,4,5-trihydroxyphenyl)urea

C16H13N3O4 — CID 108871921

IUPAC1-quinolin-8-yl-3-(3,4,5-trihydroxyphenyl)urea
SMILESO=C(Nc1cc(O)c(O)c(O)c1)Nc1cccc2cccnc12
InChIInChI=1S/C16H13N3O4/c20-12-7-10(8-13(21)15(12)22)18-16(23)19-11-5-1-3-9-4-2-6-17-14(9)11/h1-8,20-22H,(H2,18,19,23)
InChIKeyUPVZQJZFCXACRW-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.00
Rot. Bonds2

About 1-quinolin-8-yl-3-(3,4,5-trihydroxyphenyl)urea

1-quinolin-8-yl-3-(3,4,5-trihydroxyphenyl)urea (PubChem CID 108871921) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1-quinolin-8-yl-3-(3,4,5-trihydroxyphenyl)urea.

Molecular Properties

Compound Name1-quinolin-8-yl-3-(3,4,5-trihydroxyphenyl)urea
PubChem CID108871921
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name1-quinolin-8-yl-3-(3,4,5-trihydroxyphenyl)urea
SMILESO=C(Nc1cc(O)c(O)c(O)c1)Nc1cccc2cccnc12
InChIInChI=1S/C16H13N3O4/c20-12-7-10(8-13(21)15(12)22)18-16(23)19-11-5-1-3-9-4-2-6-17-14(9)11/h1-8,20-22H,(H2,18,19,23)
InChIKeyUPVZQJZFCXACRW-UHFFFAOYSA-N
XLogP3.00
TPSA114.71 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-pyridin-2-yl-3-quinolin-8-ylurea
CID 110491789
1-(4-chloro-2-methylphenyl)-3-quinolin-8-ylurea
CID 108991844
1-(2,5-dimethylphenyl)-3-quinolin-8-ylurea
CID 48742637
3-fluoro-2-hydroxy-N-quinolin-8-ylbenzamide
CID 46846762
N'-(2,5-dichlorophenyl)-N-quinolin-8-yloxamide
CID 108501076
1-(4-phenylmethoxyphenyl)-3-quinolin-8-ylurea
CID 108992618
1-propyl-3-quinolin-8-ylurea
CID 13078451
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea
CID 108873409
3-(3,4-dihydroxyphenyl)-2-methyl-N-quinolin-8-ylpropanamide
CID 84578370
2-bromo-6-hydroxy-N-quinolin-8-ylbenzamide
CID 174610823
4-bromo-3-hydroxy-N-quinolin-8-ylbenzamide
CID 103871242
4-fluoro-2-hydroxy-N-quinolin-8-ylbenzamide
CID 46846864

Frequently Asked Questions

What is the IUPAC name of 1-quinolin-8-yl-3-(3,4,5-trihydroxyphenyl)urea?
The IUPAC name of 1-quinolin-8-yl-3-(3,4,5-trihydroxyphenyl)urea (CID 108871921) is 1-quinolin-8-yl-3-(3,4,5-trihydroxyphenyl)urea.
What is the SMILES notation for 1-quinolin-8-yl-3-(3,4,5-trihydroxyphenyl)urea?
The canonical SMILES for 1-quinolin-8-yl-3-(3,4,5-trihydroxyphenyl)urea is O=C(Nc1cc(O)c(O)c(O)c1)Nc1cccc2cccnc12.
What is the InChIKey of 1-quinolin-8-yl-3-(3,4,5-trihydroxyphenyl)urea?
The InChIKey is UPVZQJZFCXACRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c20-12-7-10(8-13(21)15(12)22)18-16(23)19-11-5-1-3-9-4-2-6-17-14(9)11/h1-8,20-22H,(H2,18,19,23).
What are the key properties of 1-quinolin-8-yl-3-(3,4,5-trihydroxyphenyl)urea?
1-quinolin-8-yl-3-(3,4,5-trihydroxyphenyl)urea has a molecular weight of 311.30 g/mol, XLogP of 3.00, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-8-yl-3-(3,4,5-trihydroxyphenyl)urea is sourced from PubChem (CID 108871921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).