diethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C20H30NO7P — CID 15171954

IUPACdiethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCCOC(=O)C1c2ccc(CP(=O)(OCC)OCC)cc2CCN1C(=O)OCC
InChIInChI=1S/C20H30NO7P/c1-5-25-19(22)18-17-10-9-15(14-29(24,27-7-3)28-8-4)13-16(17)11-12-21(18)20(23)26-6-2/h9-10,13,18H,5-8,11-12,14H2,1-4H3
InChIKeyKQBOJEGPYVDONV-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.07
Rot. Bonds9

About diethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

diethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 15171954) has the molecular formula C20H30NO7P and a molecular weight of 427.43 g/mol. Its IUPAC name is diethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID15171954
Molecular FormulaC20H30NO7P
Molecular Weight427.43 g/mol
Exact Mass427.18
IUPAC Namediethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCCOC(=O)C1c2ccc(CP(=O)(OCC)OCC)cc2CCN1C(=O)OCC
InChIInChI=1S/C20H30NO7P/c1-5-25-19(22)18-17-10-9-15(14-29(24,27-7-3)28-8-4)13-16(17)11-12-21(18)20(23)26-6-2/h9-10,13,18H,5-8,11-12,14H2,1-4H3
InChIKeyKQBOJEGPYVDONV-UHFFFAOYSA-N
XLogP4.07
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of diethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 15171954) is diethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for diethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for diethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is CCOC(=O)C1c2ccc(CP(=O)(OCC)OCC)cc2CCN1C(=O)OCC.
What is the InChIKey of diethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is KQBOJEGPYVDONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30NO7P/c1-5-25-19(22)18-17-10-9-15(14-29(24,27-7-3)28-8-4)13-16(17)11-12-21(18)20(23)26-6-2/h9-10,13,18H,5-8,11-12,14H2,1-4H3.
What are the key properties of diethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
diethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 427.43 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 15171954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).