[1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid

C21H17N2O4P — CID 66872024

IUPAC[1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid
SMILESO=C(Nc1cnc2ccccc2c1)C(c1cccc2ccccc12)P(=O)(O)O
InChIInChI=1S/C21H17N2O4P/c24-21(23-16-12-15-7-2-4-11-19(15)22-13-16)20(28(25,26)27)18-10-5-8-14-6-1-3-9-17(14)18/h1-13,20H,(H,23,24)(H2,25,26,27)
InChIKeyPYHHGUIVDLDMAE-UHFFFAOYSA-N
MW392.35 g/mol
LogP4.25
Rot. Bonds4

About [1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid

[1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid (PubChem CID 66872024) has the molecular formula C21H17N2O4P and a molecular weight of 392.35 g/mol. Its IUPAC name is [1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid
PubChem CID66872024
Molecular FormulaC21H17N2O4P
Molecular Weight392.35 g/mol
Exact Mass392.09
IUPAC Name[1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid
SMILESO=C(Nc1cnc2ccccc2c1)C(c1cccc2ccccc12)P(=O)(O)O
InChIInChI=1S/C21H17N2O4P/c24-21(23-16-12-15-7-2-4-11-19(15)22-13-16)20(28(25,26)27)18-10-5-8-14-6-1-3-9-17(14)18/h1-13,20H,(H,23,24)(H2,25,26,27)
InChIKeyPYHHGUIVDLDMAE-UHFFFAOYSA-N
XLogP4.25
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 25264648
[2-[(3-methoxycarbonylnaphthalen-2-yl)amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 66677543
1-(naphthalen-1-ylmethyl)-3-quinolin-3-ylurea
CID 175700641
2-chloro-N-quinolin-3-ylpropanamide
CID 43346759
[2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 66678345
2-amino-2-phenyl-N-quinolin-3-ylacetamide
CID 43704715
6-amino-N-quinolin-3-ylpyridine-2-carboxamide
CID 62805980
4-methyl-N-quinolin-3-ylbenzamide
CID 974969
4-bromo-N-quinolin-3-ylbenzamide
CID 3301629
6-(methylamino)-N-quinolin-3-ylpyridine-3-carboxamide
CID 62808644
[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphonic acid
CID 11233947
2-propan-2-yl-N-quinolin-3-ylquinoline-4-carboxamide
CID 18225579

Frequently Asked Questions

What is the IUPAC name of [1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid?
The IUPAC name of [1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid (CID 66872024) is [1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid.
What is the SMILES notation for [1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid?
The canonical SMILES for [1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid is O=C(Nc1cnc2ccccc2c1)C(c1cccc2ccccc12)P(=O)(O)O.
What is the InChIKey of [1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid?
The InChIKey is PYHHGUIVDLDMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2O4P/c24-21(23-16-12-15-7-2-4-11-19(15)22-13-16)20(28(25,26)27)18-10-5-8-14-6-1-3-9-17(14)18/h1-13,20H,(H,23,24)(H2,25,26,27).
What are the key properties of [1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid?
[1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid has a molecular weight of 392.35 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid is sourced from PubChem (CID 66872024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).