[2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid

C21H17N2O4P — CID 25264648

IUPAC[2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
SMILESO=C(Nc1cc2ccccc2cn1)C(c1cccc2ccccc12)P(=O)(O)O
InChIInChI=1S/C21H17N2O4P/c24-21(23-19-12-15-7-1-2-8-16(15)13-22-19)20(28(25,26)27)18-11-5-9-14-6-3-4-10-17(14)18/h1-13,20H,(H,22,23,24)(H2,25,26,27)
InChIKeyDNRRUBNNABOQQD-UHFFFAOYSA-N
MW392.35 g/mol
LogP4.25
Rot. Bonds4

About [2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid

[2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid (PubChem CID 25264648) has the molecular formula C21H17N2O4P and a molecular weight of 392.35 g/mol. Its IUPAC name is [2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
PubChem CID25264648
Molecular FormulaC21H17N2O4P
Molecular Weight392.35 g/mol
Exact Mass392.09
IUPAC Name[2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
SMILESO=C(Nc1cc2ccccc2cn1)C(c1cccc2ccccc12)P(=O)(O)O
InChIInChI=1S/C21H17N2O4P/c24-21(23-19-12-15-7-1-2-8-16(15)13-22-19)20(28(25,26)27)18-11-5-9-14-6-3-4-10-17(14)18/h1-13,20H,(H,22,23,24)(H2,25,26,27)
InChIKeyDNRRUBNNABOQQD-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

[1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid
CID 66872024
[2-[(3-methoxycarbonylnaphthalen-2-yl)amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 66677543
[2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 66678345
[1-naphthalen-1-yl-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]phosphonic acid
CID 11233947
[2-[[3-[2-methoxy-2-oxo-1-(pentylamino)ethyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 66889562
2-chloro-N-isoquinolin-3-ylbenzamide
CID 5237288
2-diethoxyphosphoryl-N-[3-(hydroxymethyl)naphthalen-2-yl]-2-naphthalen-1-ylacetamide
CID 59851001
[2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 11365571
[1-(1H-indol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid
CID 11303525
N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10090622
N-isoquinolin-3-yl-2-methoxy-2-methylbutanamide
CID 138013916
6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate
CID 66623056

Frequently Asked Questions

What is the IUPAC name of [2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid (CID 25264648) is [2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid is O=C(Nc1cc2ccccc2cn1)C(c1cccc2ccccc12)P(=O)(O)O.
What is the InChIKey of [2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The InChIKey is DNRRUBNNABOQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2O4P/c24-21(23-19-12-15-7-1-2-8-16(15)13-22-19)20(28(25,26)27)18-11-5-9-14-6-3-4-10-17(14)18/h1-13,20H,(H,22,23,24)(H2,25,26,27).
What are the key properties of [2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
[2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]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 [2-(isoquinolin-3-ylamino)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 25264648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).