[diethoxyphosphoryl-(9-methoxytetrazolo[1,5-a]quinolin-4-yl)methyl] acetate

C17H21N4O6P — CID 45277085

IUPAC[diethoxyphosphoryl-(9-methoxytetrazolo[1,5-a]quinolin-4-yl)methyl] acetate
SMILESCCOP(=O)(OCC)C(OC(C)=O)c1cc2cccc(OC)c2n2nnnc12
InChIInChI=1S/C17H21N4O6P/c1-5-25-28(23,26-6-2)17(27-11(3)22)13-10-12-8-7-9-14(24-4)15(12)21-16(13)18-19-20-21/h7-10,17H,5-6H2,1-4H3
InChIKeyTZDFOXDRDAZWDH-UHFFFAOYSA-N
MW408.35 g/mol
LogP3.11
Rot. Bonds8

About [diethoxyphosphoryl-(9-methoxytetrazolo[1,5-a]quinolin-4-yl)methyl] acetate

[diethoxyphosphoryl-(9-methoxytetrazolo[1,5-a]quinolin-4-yl)methyl] acetate (PubChem CID 45277085) has the molecular formula C17H21N4O6P and a molecular weight of 408.35 g/mol. Its IUPAC name is [diethoxyphosphoryl-(9-methoxytetrazolo[1,5-a]quinolin-4-yl)methyl] acetate.

Molecular Properties

Compound Name[diethoxyphosphoryl-(9-methoxytetrazolo[1,5-a]quinolin-4-yl)methyl] acetate
PubChem CID45277085
Molecular FormulaC17H21N4O6P
Molecular Weight408.35 g/mol
Exact Mass408.12
IUPAC Name[diethoxyphosphoryl-(9-methoxytetrazolo[1,5-a]quinolin-4-yl)methyl] acetate
SMILESCCOP(=O)(OCC)C(OC(C)=O)c1cc2cccc(OC)c2n2nnnc12
InChIInChI=1S/C17H21N4O6P/c1-5-25-28(23,26-6-2)17(27-11(3)22)13-10-12-8-7-9-14(24-4)15(12)21-16(13)18-19-20-21/h7-10,17H,5-6H2,1-4H3
InChIKeyTZDFOXDRDAZWDH-UHFFFAOYSA-N
XLogP3.11
TPSA114.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [diethoxyphosphoryl-(9-methoxytetrazolo[1,5-a]quinolin-4-yl)methyl] acetate?
The IUPAC name of [diethoxyphosphoryl-(9-methoxytetrazolo[1,5-a]quinolin-4-yl)methyl] acetate (CID 45277085) is [diethoxyphosphoryl-(9-methoxytetrazolo[1,5-a]quinolin-4-yl)methyl] acetate.
What is the SMILES notation for [diethoxyphosphoryl-(9-methoxytetrazolo[1,5-a]quinolin-4-yl)methyl] acetate?
The canonical SMILES for [diethoxyphosphoryl-(9-methoxytetrazolo[1,5-a]quinolin-4-yl)methyl] acetate is CCOP(=O)(OCC)C(OC(C)=O)c1cc2cccc(OC)c2n2nnnc12.
What is the InChIKey of [diethoxyphosphoryl-(9-methoxytetrazolo[1,5-a]quinolin-4-yl)methyl] acetate?
The InChIKey is TZDFOXDRDAZWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N4O6P/c1-5-25-28(23,26-6-2)17(27-11(3)22)13-10-12-8-7-9-14(24-4)15(12)21-16(13)18-19-20-21/h7-10,17H,5-6H2,1-4H3.
What are the key properties of [diethoxyphosphoryl-(9-methoxytetrazolo[1,5-a]quinolin-4-yl)methyl] acetate?
[diethoxyphosphoryl-(9-methoxytetrazolo[1,5-a]quinolin-4-yl)methyl] acetate has a molecular weight of 408.35 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [diethoxyphosphoryl-(9-methoxytetrazolo[1,5-a]quinolin-4-yl)methyl] acetate is sourced from PubChem (CID 45277085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).