2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid

C16H22N3O4P — CID 138468815

IUPAC2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid
SMILESCOc1cccc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc12
InChIInChI=1S/C16H22N3O4P/c1-23-14-4-2-3-13-15(14)17-11-18-16(13)19-8-5-12(6-9-19)7-10-24(20,21)22/h2-4,11-12H,5-10H2,1H3,(H2,20,21,22)
InChIKeyIXXUGBPAQOKGTM-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.42
Rot. Bonds5

About 2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid

2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid (PubChem CID 138468815) has the molecular formula C16H22N3O4P and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid
PubChem CID138468815
Molecular FormulaC16H22N3O4P
Molecular Weight351.34 g/mol
Exact Mass351.13
IUPAC Name2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid
SMILESCOc1cccc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc12
InChIInChI=1S/C16H22N3O4P/c1-23-14-4-2-3-13-15(14)17-11-18-16(13)19-8-5-12(6-9-19)7-10-24(20,21)22/h2-4,11-12H,5-10H2,1H3,(H2,20,21,22)
InChIKeyIXXUGBPAQOKGTM-UHFFFAOYSA-N
XLogP2.42
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
The IUPAC name of 2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid (CID 138468815) is 2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
The canonical SMILES for 2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid is COc1cccc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc12.
What is the InChIKey of 2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
The InChIKey is IXXUGBPAQOKGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N3O4P/c1-23-14-4-2-3-13-15(14)17-11-18-16(13)19-8-5-12(6-9-19)7-10-24(20,21)22/h2-4,11-12H,5-10H2,1H3,(H2,20,21,22).
What are the key properties of 2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid?
2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid has a molecular weight of 351.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid is sourced from PubChem (CID 138468815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).