1-[5-(1-benzofuran-4-yl)quinazolin-4-yl]piperidine-3-carboxylic acid

C22H19N3O3 — CID 134210414

IUPAC1-[5-(1-benzofuran-4-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ncnc3cccc(-c4cccc5occc45)c23)C1
InChIInChI=1S/C22H19N3O3/c26-22(27)14-4-3-10-25(12-14)21-20-17(6-1-7-18(20)23-13-24-21)15-5-2-8-19-16(15)9-11-28-19/h1-2,5-9,11,13-14H,3-4,10,12H2,(H,26,27)
InChIKeyZNEPXIMBIGCKMM-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.34
Rot. Bonds3

About 1-[5-(1-benzofuran-4-yl)quinazolin-4-yl]piperidine-3-carboxylic acid

1-[5-(1-benzofuran-4-yl)quinazolin-4-yl]piperidine-3-carboxylic acid (PubChem CID 134210414) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-[5-(1-benzofuran-4-yl)quinazolin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(1-benzofuran-4-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
PubChem CID134210414
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name1-[5-(1-benzofuran-4-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ncnc3cccc(-c4cccc5occc45)c23)C1
InChIInChI=1S/C22H19N3O3/c26-22(27)14-4-3-10-25(12-14)21-20-17(6-1-7-18(20)23-13-24-21)15-5-2-8-19-16(15)9-11-28-19/h1-2,5-9,11,13-14H,3-4,10,12H2,(H,26,27)
InChIKeyZNEPXIMBIGCKMM-UHFFFAOYSA-N
XLogP4.34
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-benzofuran-4-yl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[5-(1-benzofuran-4-yl)quinazolin-4-yl]piperidine-3-carboxylic acid (CID 134210414) is 1-[5-(1-benzofuran-4-yl)quinazolin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(1-benzofuran-4-yl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(1-benzofuran-4-yl)quinazolin-4-yl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2ncnc3cccc(-c4cccc5occc45)c23)C1.
What is the InChIKey of 1-[5-(1-benzofuran-4-yl)quinazolin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is ZNEPXIMBIGCKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c26-22(27)14-4-3-10-25(12-14)21-20-17(6-1-7-18(20)23-13-24-21)15-5-2-8-19-16(15)9-11-28-19/h1-2,5-9,11,13-14H,3-4,10,12H2,(H,26,27).
What are the key properties of 1-[5-(1-benzofuran-4-yl)quinazolin-4-yl]piperidine-3-carboxylic acid?
1-[5-(1-benzofuran-4-yl)quinazolin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-benzofuran-4-yl)quinazolin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 134210414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).