5-(2-phosphonoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C12H16NO5P — CID 15171969

IUPAC5-(2-phosphonoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2c(CCP(=O)(O)O)cccc2CN1
InChIInChI=1S/C12H16NO5P/c14-12(15)11-6-10-8(4-5-19(16,17)18)2-1-3-9(10)7-13-11/h1-3,11,13H,4-7H2,(H,14,15)(H2,16,17,18)
InChIKeyUWMGGKFMOJLPMT-UHFFFAOYSA-N
MW285.24 g/mol
LogP0.51
Rot. Bonds4

About 5-(2-phosphonoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

5-(2-phosphonoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 15171969) has the molecular formula C12H16NO5P and a molecular weight of 285.24 g/mol. Its IUPAC name is 5-(2-phosphonoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-phosphonoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID15171969
Molecular FormulaC12H16NO5P
Molecular Weight285.24 g/mol
Exact Mass285.08
IUPAC Name5-(2-phosphonoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2c(CCP(=O)(O)O)cccc2CN1
InChIInChI=1S/C12H16NO5P/c14-12(15)11-6-10-8(4-5-19(16,17)18)2-1-3-9(10)7-13-11/h1-3,11,13H,4-7H2,(H,14,15)(H2,16,17,18)
InChIKeyUWMGGKFMOJLPMT-UHFFFAOYSA-N
XLogP0.51
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phosphonoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 5-(2-phosphonoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 15171969) is 5-(2-phosphonoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-(2-phosphonoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 5-(2-phosphonoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is O=C(O)C1Cc2c(CCP(=O)(O)O)cccc2CN1.
What is the InChIKey of 5-(2-phosphonoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is UWMGGKFMOJLPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO5P/c14-12(15)11-6-10-8(4-5-19(16,17)18)2-1-3-9(10)7-13-11/h1-3,11,13H,4-7H2,(H,14,15)(H2,16,17,18).
What are the key properties of 5-(2-phosphonoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
5-(2-phosphonoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 285.24 g/mol, XLogP of 0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phosphonoethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 15171969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).