[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphate

C15H20N3O5P — CID 138468189

IUPAC[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphate
SMILESCOc1cccc2c(N3CCC(COP(=O)(O)O)CC3)ncnc12
InChIInChI=1S/C15H20N3O5P/c1-22-13-4-2-3-12-14(13)16-10-17-15(12)18-7-5-11(6-8-18)9-23-24(19,20)21/h2-4,10-11H,5-9H2,1H3,(H2,19,20,21)
InChIKeySXDURMJCKVBBQX-UHFFFAOYSA-N
MW353.32 g/mol
LogP1.96
Rot. Bonds5

About [1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphate

[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphate (PubChem CID 138468189) has the molecular formula C15H20N3O5P and a molecular weight of 353.32 g/mol. Its IUPAC name is [1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphate
PubChem CID138468189
Molecular FormulaC15H20N3O5P
Molecular Weight353.32 g/mol
Exact Mass353.11
IUPAC Name[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphate
SMILESCOc1cccc2c(N3CCC(COP(=O)(O)O)CC3)ncnc12
InChIInChI=1S/C15H20N3O5P/c1-22-13-4-2-3-12-14(13)16-10-17-15(12)18-7-5-11(6-8-18)9-23-24(19,20)21/h2-4,10-11H,5-9H2,1H3,(H2,19,20,21)
InChIKeySXDURMJCKVBBQX-UHFFFAOYSA-N
XLogP1.96
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 51.96
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 [1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphate?
The IUPAC name of [1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphate (CID 138468189) is [1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphate?
The canonical SMILES for [1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphate is COc1cccc2c(N3CCC(COP(=O)(O)O)CC3)ncnc12.
What is the InChIKey of [1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphate?
The InChIKey is SXDURMJCKVBBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N3O5P/c1-22-13-4-2-3-12-14(13)16-10-17-15(12)18-7-5-11(6-8-18)9-23-24(19,20)21/h2-4,10-11H,5-9H2,1H3,(H2,19,20,21).
What are the key properties of [1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphate?
[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphate has a molecular weight of 353.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 138468189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).