2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol

C22H34N3O5P — CID 166527069

IUPAC2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol
SMILESCCOP(=O)(OCC)C(CO)CCC1CCCN(c2ncnc3c(OC)cccc23)C1
InChIInChI=1S/C22H34N3O5P/c1-4-29-31(27,30-5-2)18(15-26)12-11-17-8-7-13-25(14-17)22-19-9-6-10-20(28-3)21(19)23-16-24-22/h6,9-10,16-18,26H,4-5,7-8,11-15H2,1-3H3
InChIKeyMCILAGNOKVPZSP-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.26
Rot. Bonds11

About 2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol

2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol (PubChem CID 166527069) has the molecular formula C22H34N3O5P and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol.

Molecular Properties

Compound Name2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol
PubChem CID166527069
Molecular FormulaC22H34N3O5P
Molecular Weight451.50 g/mol
Exact Mass451.22
IUPAC Name2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol
SMILESCCOP(=O)(OCC)C(CO)CCC1CCCN(c2ncnc3c(OC)cccc23)C1
InChIInChI=1S/C22H34N3O5P/c1-4-29-31(27,30-5-2)18(15-26)12-11-17-8-7-13-25(14-17)22-19-9-6-10-20(28-3)21(19)23-16-24-22/h6,9-10,16-18,26H,4-5,7-8,11-15H2,1-3H3
InChIKeyMCILAGNOKVPZSP-UHFFFAOYSA-N
XLogP4.26
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol?
The IUPAC name of 2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol (CID 166527069) is 2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol.
What is the SMILES notation for 2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol?
The canonical SMILES for 2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol is CCOP(=O)(OCC)C(CO)CCC1CCCN(c2ncnc3c(OC)cccc23)C1.
What is the InChIKey of 2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol?
The InChIKey is MCILAGNOKVPZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N3O5P/c1-4-29-31(27,30-5-2)18(15-26)12-11-17-8-7-13-25(14-17)22-19-9-6-10-20(28-3)21(19)23-16-24-22/h6,9-10,16-18,26H,4-5,7-8,11-15H2,1-3H3.
What are the key properties of 2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol?
2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol has a molecular weight of 451.50 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol is sourced from PubChem (CID 166527069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).