dimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate

C21H20N2O4 — CID 134925382

IUPACdimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C2c3ccccc3C=CN2N(c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C21H20N2O4/c1-26-20(24)17-18-16-11-7-6-8-14(16)12-13-22(18)23(19(17)21(25)27-2)15-9-4-3-5-10-15/h3-13,17-19H,1-2H3/t17-,18?,19+/m1/s1
InChIKeyAFQXZZUNRQBVDO-KGNCLDLBSA-N
MW364.40 g/mol
LogP2.78
Rot. Bonds3

About dimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate

dimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate (PubChem CID 134925382) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is dimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
PubChem CID134925382
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namedimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C2c3ccccc3C=CN2N(c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C21H20N2O4/c1-26-20(24)17-18-16-11-7-6-8-14(16)12-13-22(18)23(19(17)21(25)27-2)15-9-4-3-5-10-15/h3-13,17-19H,1-2H3/t17-,18?,19+/m1/s1
InChIKeyAFQXZZUNRQBVDO-KGNCLDLBSA-N
XLogP2.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate with MolForge

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Related Compounds

methyl (1S,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 7472228
11-(2,2-dimethylpropanoyl)-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3716811
methyl (1R,10bS)-3-pyridin-2-yl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1-carboxylate
CID 10757117
(1R,11S,12R,16S)-N-(4-methoxyphenyl)-13,15-dioxo-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 41000207
methyl (1S,11S,12R,16S)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 6354723
dimethyl (1R,8S,9R,10S)-11-nitroso-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
CID 15505936
methyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate
CID 138975224
13,15-dioxo-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 5177392
ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 53255123
benzhydryl (1R,11S,12R,16R)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 98325773
methyl 2-phenyloxaziridine-3-carboxylate
CID 87926352
methyl 2-(11-acetyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)benzoate
CID 3831788

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate (CID 134925382) is dimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate is COC(=O)[C@@H]1C2c3ccccc3C=CN2N(c2ccccc2)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The InChIKey is AFQXZZUNRQBVDO-KGNCLDLBSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-26-20(24)17-18-16-11-7-6-8-14(16)12-13-22(18)23(19(17)21(25)27-2)15-9-4-3-5-10-15/h3-13,17-19H,1-2H3/t17-,18?,19+/m1/s1.
What are the key properties of dimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
dimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 134925382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).