1-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

C22H19N3O3 — CID 664495

IUPAC1-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1
InChIInChI=1S/C22H19N3O3/c26-22(27)15-10-12-25(13-11-15)21-19-18(16-8-4-5-9-17(16)28-19)23-20(24-21)14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,26,27)
InChIKeyBNSZEIKEMYRUBM-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.34
Rot. Bonds3

About 1-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

1-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid (PubChem CID 664495) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
PubChem CID664495
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name1-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1
InChIInChI=1S/C22H19N3O3/c26-22(27)15-10-12-25(13-11-15)21-19-18(16-8-4-5-9-17(16)28-19)23-20(24-21)14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,26,27)
InChIKeyBNSZEIKEMYRUBM-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-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid (CID 664495) is 1-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1.
What is the InChIKey of 1-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid?
The InChIKey is BNSZEIKEMYRUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c26-22(27)15-10-12-25(13-11-15)21-19-18(16-8-4-5-9-17(16)28-19)23-20(24-21)14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,26,27).
What are the key properties of 1-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid?
1-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-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-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 664495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).