5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione

C20H26N3O5P — CID 102202873

IUPAC5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione
SMILESCCOP(=O)(OCC)C1C=C2CCCCC2n2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C20H26N3O5P/c1-3-27-29(26,28-4-2)18-14-15-10-8-9-13-17(15)22-19(24)21(20(25)23(18)22)16-11-6-5-7-12-16/h5-7,11-12,14,17-18H,3-4,8-10,13H2,1-2H3
InChIKeyADQPIEAIESFNEQ-UHFFFAOYSA-N
MW419.42 g/mol
LogP3.62
Rot. Bonds6

About 5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione

5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione (PubChem CID 102202873) has the molecular formula C20H26N3O5P and a molecular weight of 419.42 g/mol. Its IUPAC name is 5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione.

Molecular Properties

Compound Name5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione
PubChem CID102202873
Molecular FormulaC20H26N3O5P
Molecular Weight419.42 g/mol
Exact Mass419.16
IUPAC Name5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione
SMILESCCOP(=O)(OCC)C1C=C2CCCCC2n2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C20H26N3O5P/c1-3-27-29(26,28-4-2)18-14-15-10-8-9-13-17(15)22-19(24)21(20(25)23(18)22)16-11-6-5-7-12-16/h5-7,11-12,14,17-18H,3-4,8-10,13H2,1-2H3
InChIKeyADQPIEAIESFNEQ-UHFFFAOYSA-N
XLogP3.62
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-1-phenylpyrrolidine
CID 134967267
(1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione
CID 177433115
(1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione
CID 98536849
(1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione
CID 177452981
1-benzyl-2-diethoxyphosphorylpyrrolidine
CID 12765070
2-diethoxyphosphoryl-1,2,3,4-tetrahydroquinoline
CID 140968495
5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 3848592
(10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione
CID 16705640
(2R,6R)-2-diethoxyphosphoryl-6-phenylpiperidine
CID 11335470
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
4-diethoxyphosphoryl-3,4-dihydrochromen-2-one
CID 11150288
ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 170722113

Frequently Asked Questions

What is the IUPAC name of 5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione?
The IUPAC name of 5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione (CID 102202873) is 5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione.
What is the SMILES notation for 5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione?
The canonical SMILES for 5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione is CCOP(=O)(OCC)C1C=C2CCCCC2n2c(=O)n(-c3ccccc3)c(=O)n21.
What is the InChIKey of 5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione?
The InChIKey is ADQPIEAIESFNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N3O5P/c1-3-27-29(26,28-4-2)18-14-15-10-8-9-13-17(15)22-19(24)21(20(25)23(18)22)16-11-6-5-7-12-16/h5-7,11-12,14,17-18H,3-4,8-10,13H2,1-2H3.
What are the key properties of 5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione?
5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione has a molecular weight of 419.42 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione is sourced from PubChem (CID 102202873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).