diethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate

C35H35N3O6 — CID 94855203

IUPACdiethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C2=C([C@H](C(=O)OCC)[C@H]1c1ccccc1)[C@H]1C(C)=NN(c3ccccc3)[C@@H]1N[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C35H35N3O6/c1-4-43-34(41)28-26(21-12-8-6-9-13-21)30(35(42)44-5-2)32(40)29-27(28)25-20(3)37-38(23-14-10-7-11-15-23)33(25)36-31(29)22-16-18-24(39)19-17-22/h6-19,25-26,28,30-31,33,36,39H,4-5H2,1-3H3/t25-,26-,28-,30+,31-,33+/m1/s1
InChIKeyTYFGCUCVYPVXBR-SWKAHMKMSA-N
MW593.68 g/mol
LogP4.90
Rot. Bonds7

About diethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate

diethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate (PubChem CID 94855203) has the molecular formula C35H35N3O6 and a molecular weight of 593.68 g/mol. Its IUPAC name is diethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate
PubChem CID94855203
Molecular FormulaC35H35N3O6
Molecular Weight593.68 g/mol
Exact Mass593.25
IUPAC Namediethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C2=C([C@H](C(=O)OCC)[C@H]1c1ccccc1)[C@H]1C(C)=NN(c3ccccc3)[C@@H]1N[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C35H35N3O6/c1-4-43-34(41)28-26(21-12-8-6-9-13-21)30(35(42)44-5-2)32(40)29-27(28)25-20(3)37-38(23-14-10-7-11-15-23)33(25)36-31(29)22-16-18-24(39)19-17-22/h6-19,25-26,28,30-31,33,36,39H,4-5H2,1-3H3/t25-,26-,28-,30+,31-,33+/m1/s1
InChIKeyTYFGCUCVYPVXBR-SWKAHMKMSA-N
XLogP4.90
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate with MolForge

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Related Compounds

diethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate
CID 136715898
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
CID 73311477
ethyl (4S)-2-methyl-5-oxo-4-phenyl-3,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6925639
prop-2-enyl (4S,7R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7103535
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
CID 129462996
ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7381056
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CID 23261584

Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate?
The IUPAC name of diethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate (CID 94855203) is diethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate.
What is the SMILES notation for diethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate?
The canonical SMILES for diethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate is CCOC(=O)[C@@H]1C(=O)C2=C([C@H](C(=O)OCC)[C@H]1c1ccccc1)[C@H]1C(C)=NN(c3ccccc3)[C@@H]1N[C@@H]2c1ccc(O)cc1.
What is the InChIKey of diethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate?
The InChIKey is TYFGCUCVYPVXBR-SWKAHMKMSA-N. The full InChI is InChI=1S/C35H35N3O6/c1-4-43-34(41)28-26(21-12-8-6-9-13-21)30(35(42)44-5-2)32(40)29-27(28)25-20(3)37-38(23-14-10-7-11-15-23)33(25)36-31(29)22-16-18-24(39)19-17-22/h6-19,25-26,28,30-31,33,36,39H,4-5H2,1-3H3/t25-,26-,28-,30+,31-,33+/m1/s1.
What are the key properties of diethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate?
diethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate has a molecular weight of 593.68 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,5R,7S,8R,9R,9bR)-5-(4-hydroxyphenyl)-1-methyl-6-oxo-3,8-diphenyl-4,5,7,8,9,9b-hexahydro-3aH-pyrazolo[3,4-c]isoquinoline-7,9-dicarboxylate is sourced from PubChem (CID 94855203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).