3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid

C25H22BrN3O3 — CID 169157770

IUPAC3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1ccccc1)c1nc(-c2cccc(Br)c2)nc2c(O)cccc12
InChIInChI=1S/C25H22BrN3O3/c26-19-9-4-8-18(16-19)24-27-23-20(10-5-11-21(23)30)25(28-24)29(15-13-22(31)32)14-12-17-6-2-1-3-7-17/h1-11,16,30H,12-15H2,(H,31,32)
InChIKeyAYKMTHHSIUPPLE-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.29
Rot. Bonds8

About 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid

3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid (PubChem CID 169157770) has the molecular formula C25H22BrN3O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid
PubChem CID169157770
Molecular FormulaC25H22BrN3O3
Molecular Weight492.37 g/mol
Exact Mass491.08
IUPAC Name3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1ccccc1)c1nc(-c2cccc(Br)c2)nc2c(O)cccc12
InChIInChI=1S/C25H22BrN3O3/c26-19-9-4-8-18(16-19)24-27-23-20(10-5-11-21(23)30)25(28-24)29(15-13-22(31)32)14-12-17-6-2-1-3-7-17/h1-11,16,30H,12-15H2,(H,31,32)
InChIKeyAYKMTHHSIUPPLE-UHFFFAOYSA-N
XLogP5.29
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid?
The IUPAC name of 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid (CID 169157770) is 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid is O=C(O)CCN(CCc1ccccc1)c1nc(-c2cccc(Br)c2)nc2c(O)cccc12.
What is the InChIKey of 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid?
The InChIKey is AYKMTHHSIUPPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O3/c26-19-9-4-8-18(16-19)24-27-23-20(10-5-11-21(23)30)25(28-24)29(15-13-22(31)32)14-12-17-6-2-1-3-7-17/h1-11,16,30H,12-15H2,(H,31,32).
What are the key properties of 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid?
3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid has a molecular weight of 492.37 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid is sourced from PubChem (CID 169157770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).