2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid

C23H28N3O5P — CID 175033782

IUPAC2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid
SMILESCOc1cc2ncnc(N3CCC(CCOP(=O)(O)c4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C23H28N3O5P/c1-29-21-14-19-20(15-22(21)30-2)24-16-25-23(19)26-11-8-17(9-12-26)10-13-31-32(27,28)18-6-4-3-5-7-18/h3-7,14-17H,8-13H2,1-2H3,(H,27,28)
InChIKeyZEIILBVYCOUNLS-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.78
Rot. Bonds8

About 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid

2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid (PubChem CID 175033782) has the molecular formula C23H28N3O5P and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid.

Molecular Properties

Compound Name2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid
PubChem CID175033782
Molecular FormulaC23H28N3O5P
Molecular Weight457.47 g/mol
Exact Mass457.18
IUPAC Name2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid
SMILESCOc1cc2ncnc(N3CCC(CCOP(=O)(O)c4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C23H28N3O5P/c1-29-21-14-19-20(15-22(21)30-2)24-16-25-23(19)26-11-8-17(9-12-26)10-13-31-32(27,28)18-6-4-3-5-7-18/h3-7,14-17H,8-13H2,1-2H3,(H,27,28)
InChIKeyZEIILBVYCOUNLS-UHFFFAOYSA-N
XLogP3.78
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane
CID 157041419
N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine
CID 138468581
[7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate
CID 155125330
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-dimethoxyphosphane;ethane
CID 154673008
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylsulfamoylcarbamic acid
CID 155125453
1-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-methylurea
CID 138468814
(3R,4S)-1-(6,7-dimethoxyquinazolin-4-yl)-3-phenylpiperidin-4-ol
CID 69368621
1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-one
CID 14738823
4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591
2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-methylphosphinic acid
CID 170032979
1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-ol
CID 21487876
ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate
CID 142542801

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid?
The IUPAC name of 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid (CID 175033782) is 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid.
What is the SMILES notation for 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid?
The canonical SMILES for 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid is COc1cc2ncnc(N3CCC(CCOP(=O)(O)c4ccccc4)CC3)c2cc1OC.
What is the InChIKey of 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid?
The InChIKey is ZEIILBVYCOUNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N3O5P/c1-29-21-14-19-20(15-22(21)30-2)24-16-25-23(19)26-11-8-17(9-12-26)10-13-31-32(27,28)18-6-4-3-5-7-18/h3-7,14-17H,8-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid?
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid has a molecular weight of 457.47 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid is sourced from PubChem (CID 175033782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).