2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid

C16H20N3O5P — CID 138468657

IUPAC2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid
SMILESO=P(O)(O)CCC1CCN(c2ncnc3cc4c(cc23)OCO4)CC1
InChIInChI=1S/C16H20N3O5P/c20-25(21,22)6-3-11-1-4-19(5-2-11)16-12-7-14-15(24-10-23-14)8-13(12)17-9-18-16/h7-9,11H,1-6,10H2,(H2,20,21,22)
InChIKeyQYTLEVIATYBZOY-UHFFFAOYSA-N
MW365.33 g/mol
LogP2.14
Rot. Bonds4

About 2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid

2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid (PubChem CID 138468657) has the molecular formula C16H20N3O5P and a molecular weight of 365.33 g/mol. Its IUPAC name is 2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid
PubChem CID138468657
Molecular FormulaC16H20N3O5P
Molecular Weight365.33 g/mol
Exact Mass365.11
IUPAC Name2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid
SMILESO=P(O)(O)CCC1CCN(c2ncnc3cc4c(cc23)OCO4)CC1
InChIInChI=1S/C16H20N3O5P/c20-25(21,22)6-3-11-1-4-19(5-2-11)16-12-7-14-15(24-10-23-14)8-13(12)17-9-18-16/h7-9,11H,1-6,10H2,(H2,20,21,22)
InChIKeyQYTLEVIATYBZOY-UHFFFAOYSA-N
XLogP2.14
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-methylphosphinic acid
CID 170032979
2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid
CID 138468207
N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine
CID 138468581
2-[1-(7-fluoro-8-propan-2-yloxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid
CID 165150097
3-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]propanoic acid
CID 167574720
1-[4-(7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 35756851
2-[1-(7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethylphosphonic acid
CID 177376252
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
2-[1-(3-cyano-6,7-dimethylquinolin-4-yl)piperidin-4-yl]ethylphosphonic acid
CID 167659633
[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]ethylphosphonous acid;ethane
CID 157041419

Frequently Asked Questions

What is the IUPAC name of 2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid?
The IUPAC name of 2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid (CID 138468657) is 2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid?
The canonical SMILES for 2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid is O=P(O)(O)CCC1CCN(c2ncnc3cc4c(cc23)OCO4)CC1.
What is the InChIKey of 2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid?
The InChIKey is QYTLEVIATYBZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N3O5P/c20-25(21,22)6-3-11-1-4-19(5-2-11)16-12-7-14-15(24-10-23-14)8-13(12)17-9-18-16/h7-9,11H,1-6,10H2,(H2,20,21,22).
What are the key properties of 2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid?
2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid has a molecular weight of 365.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-([1,3]dioxolo[4,5-g]quinazolin-8-yl)piperidin-4-yl]ethylphosphonic acid is sourced from PubChem (CID 138468657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).