2-[1-(6,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid

C17H24N3O5P — CID 138468655

IUPAC2-[1-(6,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid
SMILESCOc1cc(OC)c2ncnc(N3CCC(CCP(=O)(O)O)CC3)c2c1
InChIInChI=1S/C17H24N3O5P/c1-24-13-9-14-16(15(10-13)25-2)18-11-19-17(14)20-6-3-12(4-7-20)5-8-26(21,22)23/h9-12H,3-8H2,1-2H3,(H2,21,22,23)
InChIKeyDEBNNSDEFAZYSR-UHFFFAOYSA-N
MW381.37 g/mol
LogP2.43
Rot. Bonds6

About 2-[1-(6,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid

2-[1-(6,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid (PubChem CID 138468655) has the molecular formula C17H24N3O5P and a molecular weight of 381.37 g/mol. Its IUPAC name is 2-[1-(6,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[1-(6,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid
PubChem CID138468655
Molecular FormulaC17H24N3O5P
Molecular Weight381.37 g/mol
Exact Mass381.15
IUPAC Name2-[1-(6,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid
SMILESCOc1cc(OC)c2ncnc(N3CCC(CCP(=O)(O)O)CC3)c2c1
InChIInChI=1S/C17H24N3O5P/c1-24-13-9-14-16(15(10-13)25-2)18-11-19-17(14)20-6-3-12(4-7-20)5-8-26(21,22)23/h9-12H,3-8H2,1-2H3,(H2,21,22,23)
InChIKeyDEBNNSDEFAZYSR-UHFFFAOYSA-N
XLogP2.43
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
The IUPAC name of 2-[1-(6,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid (CID 138468655) is 2-[1-(6,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[1-(6,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
The canonical SMILES for 2-[1-(6,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid is COc1cc(OC)c2ncnc(N3CCC(CCP(=O)(O)O)CC3)c2c1.
What is the InChIKey of 2-[1-(6,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
The InChIKey is DEBNNSDEFAZYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N3O5P/c1-24-13-9-14-16(15(10-13)25-2)18-11-19-17(14)20-6-3-12(4-7-20)5-8-26(21,22)23/h9-12H,3-8H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[1-(6,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
2-[1-(6,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid has a molecular weight of 381.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid is sourced from PubChem (CID 138468655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).