2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid

C19H28N3O4P — CID 138468207

IUPAC2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid
SMILESCC(C)COc1ccc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc2c1
InChIInChI=1S/C19H28N3O4P/c1-14(2)12-26-16-3-4-17-18(11-16)20-13-21-19(17)22-8-5-15(6-9-22)7-10-27(23,24)25/h3-4,11,13-15H,5-10,12H2,1-2H3,(H2,23,24,25)
InChIKeyFFSZJTICEKVBNB-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.45
Rot. Bonds7

About 2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid

2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid (PubChem CID 138468207) has the molecular formula C19H28N3O4P and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid
PubChem CID138468207
Molecular FormulaC19H28N3O4P
Molecular Weight393.42 g/mol
Exact Mass393.18
IUPAC Name2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid
SMILESCC(C)COc1ccc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc2c1
InChIInChI=1S/C19H28N3O4P/c1-14(2)12-26-16-3-4-17-18(11-16)20-13-21-19(17)22-8-5-15(6-9-22)7-10-27(23,24)25/h3-4,11,13-15H,5-10,12H2,1-2H3,(H2,23,24,25)
InChIKeyFFSZJTICEKVBNB-UHFFFAOYSA-N
XLogP3.45
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid
CID 165150097
2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid
CID 138468657
2-[1-(7-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid
CID 154673037
2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-methylphosphinic acid
CID 170032979
7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazoline
CID 54583395
N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine
CID 138468581
propan-2-yl (2S)-2-[[2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphoryl]amino]propanoate
CID 163557981
2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid
CID 177376252
N-[4-[7-(2-methoxypropoxy)quinazolin-4-yl]piperazin-1-yl]-4-phenoxybenzamide
CID 91072144
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid
CID 175033782
4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinazoline-7-carboxylic acid
CID 114797984
4-(azepan-1-yl)-7-methoxyquinazoline
CID 110433303

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid?
The IUPAC name of 2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid (CID 138468207) is 2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid?
The canonical SMILES for 2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid is CC(C)COc1ccc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc2c1.
What is the InChIKey of 2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid?
The InChIKey is FFSZJTICEKVBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N3O4P/c1-14(2)12-26-16-3-4-17-18(11-16)20-13-21-19(17)22-8-5-15(6-9-22)7-10-27(23,24)25/h3-4,11,13-15H,5-10,12H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid?
2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid has a molecular weight of 393.42 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid is sourced from PubChem (CID 138468207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).