6-(diethoxyphosphorylmethoxy)-1,2,3,4-tetrahydroisoquinoline

C14H22NO4P — CID 58944445

IUPAC6-(diethoxyphosphorylmethoxy)-1,2,3,4-tetrahydroisoquinoline
SMILESCCOP(=O)(COc1ccc2c(c1)CCNC2)OCC
InChIInChI=1S/C14H22NO4P/c1-3-18-20(16,19-4-2)11-17-14-6-5-13-10-15-8-7-12(13)9-14/h5-6,9,15H,3-4,7-8,10-11H2,1-2H3
InChIKeyRZMUAQHENBJDBI-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.93
Rot. Bonds7

About 6-(diethoxyphosphorylmethoxy)-1,2,3,4-tetrahydroisoquinoline

6-(diethoxyphosphorylmethoxy)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 58944445) has the molecular formula C14H22NO4P and a molecular weight of 299.31 g/mol. Its IUPAC name is 6-(diethoxyphosphorylmethoxy)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-(diethoxyphosphorylmethoxy)-1,2,3,4-tetrahydroisoquinoline
PubChem CID58944445
Molecular FormulaC14H22NO4P
Molecular Weight299.31 g/mol
Exact Mass299.13
IUPAC Name6-(diethoxyphosphorylmethoxy)-1,2,3,4-tetrahydroisoquinoline
SMILESCCOP(=O)(COc1ccc2c(c1)CCNC2)OCC
InChIInChI=1S/C14H22NO4P/c1-3-18-20(16,19-4-2)11-17-14-6-5-13-10-15-8-7-12(13)9-14/h5-6,9,15H,3-4,7-8,10-11H2,1-2H3
InChIKeyRZMUAQHENBJDBI-UHFFFAOYSA-N
XLogP2.93
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(diethoxyphosphorylmethoxy)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-(diethoxyphosphorylmethoxy)-1,2,3,4-tetrahydroisoquinoline (CID 58944445) is 6-(diethoxyphosphorylmethoxy)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-(diethoxyphosphorylmethoxy)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-(diethoxyphosphorylmethoxy)-1,2,3,4-tetrahydroisoquinoline is CCOP(=O)(COc1ccc2c(c1)CCNC2)OCC.
What is the InChIKey of 6-(diethoxyphosphorylmethoxy)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is RZMUAQHENBJDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO4P/c1-3-18-20(16,19-4-2)11-17-14-6-5-13-10-15-8-7-12(13)9-14/h5-6,9,15H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 6-(diethoxyphosphorylmethoxy)-1,2,3,4-tetrahydroisoquinoline?
6-(diethoxyphosphorylmethoxy)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 299.31 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethoxyphosphorylmethoxy)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 58944445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).