1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylmethylphosphonic acid

C10H20NO3P — CID 174300557

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylmethylphosphonic acid
SMILESO=P(O)(O)CC1CCC2CNCCC2C1
InChIInChI=1S/C10H20NO3P/c12-15(13,14)7-8-1-2-10-6-11-4-3-9(10)5-8/h8-11H,1-7H2,(H2,12,13,14)
InChIKeySBTSASXPTKQYEH-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.19
Rot. Bonds2

About 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylmethylphosphonic acid

1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylmethylphosphonic acid (PubChem CID 174300557) has the molecular formula C10H20NO3P and a molecular weight of 233.25 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylmethylphosphonic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylmethylphosphonic acid
PubChem CID174300557
Molecular FormulaC10H20NO3P
Molecular Weight233.25 g/mol
Exact Mass233.12
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylmethylphosphonic acid
SMILESO=P(O)(O)CC1CCC2CNCCC2C1
InChIInChI=1S/C10H20NO3P/c12-15(13,14)7-8-1-2-10-6-11-4-3-9(10)5-8/h8-11H,1-7H2,(H2,12,13,14)
InChIKeySBTSASXPTKQYEH-UHFFFAOYSA-N
XLogP1.19
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid
CID 14877989
1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-amine
CID 135184580
6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid;hydrate;hydrochloride
CID 70340120
1,2,3,4,4a,5,6,7,8,8a-decahydro-2,6-naphthyridine
CID 5255831
1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-amine;hydrochloride
CID 135184579
3-cyclopropylpyrrolidine;hydrochloride
CID 162517794
2-(3-bicyclo[4.1.0]heptanyl)-1-[(3S)-pyrrolidin-3-yl]ethanone
CID 164654556
(4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 11887489
(2S)-4-(phosphonomethyl)piperidine-2-carboxylic acid
CID 135373119
[(2R,4S)-2-carbamoylpiperidin-4-yl]methylphosphonic acid
CID 14850749
5-(2-cyclopropylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
CID 130900561
3-pyrrolidin-3-ylcyclohexan-1-ol
CID 84731820

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylmethylphosphonic acid?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylmethylphosphonic acid (CID 174300557) is 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylmethylphosphonic acid.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylmethylphosphonic acid?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylmethylphosphonic acid is O=P(O)(O)CC1CCC2CNCCC2C1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylmethylphosphonic acid?
The InChIKey is SBTSASXPTKQYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO3P/c12-15(13,14)7-8-1-2-10-6-11-4-3-9(10)5-8/h8-11H,1-7H2,(H2,12,13,14).
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylmethylphosphonic acid?
1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylmethylphosphonic acid has a molecular weight of 233.25 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylmethylphosphonic acid is sourced from PubChem (CID 174300557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).