dimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate

C24H22N2O6 — CID 11259073

IUPACdimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)CC1=CN2C(=C(C(=O)OC)C(C(=O)OC)N2c2ccccc2)c2ccccc21
InChIInChI=1S/C24H22N2O6/c1-30-19(27)13-15-14-25-21(18-12-8-7-11-17(15)18)20(23(28)31-2)22(24(29)32-3)26(25)16-9-5-4-6-10-16/h4-12,14,22H,13H2,1-3H3
InChIKeyOCWMHAVYADRKPI-UHFFFAOYSA-N
MW434.45 g/mol
LogP2.77
Rot. Bonds5

About dimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate

dimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate (PubChem CID 11259073) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is dimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
PubChem CID11259073
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Namedimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)CC1=CN2C(=C(C(=O)OC)C(C(=O)OC)N2c2ccccc2)c2ccccc21
InChIInChI=1S/C24H22N2O6/c1-30-19(27)13-15-14-25-21(18-12-8-7-11-17(15)18)20(23(28)31-2)22(24(29)32-3)26(25)16-9-5-4-6-10-16/h4-12,14,22H,13H2,1-3H3
InChIKeyOCWMHAVYADRKPI-UHFFFAOYSA-N
XLogP2.77
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate with MolForge

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Related Compounds

11BH-Pyrido(2,1-A)isoquinoline-1,2,3,4-tetracarboxylic acid tetramethyl ester
CID 3111000
methyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 3948097
dimethyl (1S,2R,10bS)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
CID 10642526
trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 11292752
dimethyl (1R,2R,10bS)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
CID 21579568
trimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101254394
dimethyl (1R,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
CID 134833297
dimethyl (1S,2R,10bR)-3-phenyl-2,6a,10a,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
CID 134833356
tetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate
CID 134836834
dimethyl (1R,2R)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
CID 134925243
dimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
CID 134925382
trimethyl (2S,5R)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003382

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate (CID 11259073) is dimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate is COC(=O)CC1=CN2C(=C(C(=O)OC)C(C(=O)OC)N2c2ccccc2)c2ccccc21.
What is the InChIKey of dimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The InChIKey is OCWMHAVYADRKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-30-19(27)13-15-14-25-21(18-12-8-7-11-17(15)18)20(23(28)31-2)22(24(29)32-3)26(25)16-9-5-4-6-10-16/h4-12,14,22H,13H2,1-3H3.
What are the key properties of dimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
dimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate has a molecular weight of 434.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(2-methoxy-2-oxoethyl)-3-phenyl-2H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 11259073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).