ethyl (4S,5R,6S)-3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate

C22H28N2O6 — CID 3049341

IUPACethyl (4S,5R,6S)-3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate
SMILESCCOC(=O)CCOc1n[nH]c2c1[C@H](c1ccccc1)[C@@H](C(=O)OCC)[C@@](C)(O)C2
InChIInChI=1S/C22H28N2O6/c1-4-28-16(25)11-12-30-20-18-15(23-24-20)13-22(3,27)19(21(26)29-5-2)17(18)14-9-7-6-8-10-14/h6-10,17,19,27H,4-5,11-13H2,1-3H3,(H,23,24)/t17-,19-,22-/m0/s1
InChIKeyBAEDLKICINEWML-JLMWRMLUSA-N
MW416.47 g/mol
LogP2.36
Rot. Bonds8

About ethyl (4S,5R,6S)-3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate

ethyl (4S,5R,6S)-3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate (PubChem CID 3049341) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is ethyl (4S,5R,6S)-3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R,6S)-3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate
PubChem CID3049341
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Nameethyl (4S,5R,6S)-3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate
SMILESCCOC(=O)CCOc1n[nH]c2c1[C@H](c1ccccc1)[C@@H](C(=O)OCC)[C@@](C)(O)C2
InChIInChI=1S/C22H28N2O6/c1-4-28-16(25)11-12-30-20-18-15(23-24-20)13-22(3,27)19(21(26)29-5-2)17(18)14-9-7-6-8-10-14/h6-10,17,19,27H,4-5,11-13H2,1-3H3,(H,23,24)/t17-,19-,22-/m0/s1
InChIKeyBAEDLKICINEWML-JLMWRMLUSA-N
XLogP2.36
TPSA110.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R,6S)-3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate?
The IUPAC name of ethyl (4S,5R,6S)-3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate (CID 3049341) is ethyl (4S,5R,6S)-3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R,6S)-3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate?
The canonical SMILES for ethyl (4S,5R,6S)-3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate is CCOC(=O)CCOc1n[nH]c2c1[C@H](c1ccccc1)[C@@H](C(=O)OCC)[C@@](C)(O)C2.
What is the InChIKey of ethyl (4S,5R,6S)-3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate?
The InChIKey is BAEDLKICINEWML-JLMWRMLUSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-4-28-16(25)11-12-30-20-18-15(23-24-20)13-22(3,27)19(21(26)29-5-2)17(18)14-9-7-6-8-10-14/h6-10,17,19,27H,4-5,11-13H2,1-3H3,(H,23,24)/t17-,19-,22-/m0/s1.
What are the key properties of ethyl (4S,5R,6S)-3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate?
ethyl (4S,5R,6S)-3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate has a molecular weight of 416.47 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R,6S)-3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate is sourced from PubChem (CID 3049341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).