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

C24H26N2O4 — CID 3049340

IUPACethyl (4S,5R,6S)-6-hydroxy-6-methyl-4-phenyl-3-phenylmethoxy-1,4,5,7-tetrahydroindazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(OCc3ccccc3)n[nH]c2C[C@]1(C)O
InChIInChI=1S/C24H26N2O4/c1-3-29-23(27)21-19(17-12-8-5-9-13-17)20-18(14-24(21,2)28)25-26-22(20)30-15-16-10-6-4-7-11-16/h4-13,19,21,28H,3,14-15H2,1-2H3,(H,25,26)/t19-,21-,24-/m0/s1
InChIKeyRBLGRXVFERLUJH-PTLVVNQVSA-N
MW406.48 g/mol
LogP3.61
Rot. Bonds6

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

ethyl (4S,5R,6S)-6-hydroxy-6-methyl-4-phenyl-3-phenylmethoxy-1,4,5,7-tetrahydroindazole-5-carboxylate (PubChem CID 3049340) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl (4S,5R,6S)-6-hydroxy-6-methyl-4-phenyl-3-phenylmethoxy-1,4,5,7-tetrahydroindazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R,6S)-6-hydroxy-6-methyl-4-phenyl-3-phenylmethoxy-1,4,5,7-tetrahydroindazole-5-carboxylate
PubChem CID3049340
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nameethyl (4S,5R,6S)-6-hydroxy-6-methyl-4-phenyl-3-phenylmethoxy-1,4,5,7-tetrahydroindazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(OCc3ccccc3)n[nH]c2C[C@]1(C)O
InChIInChI=1S/C24H26N2O4/c1-3-29-23(27)21-19(17-12-8-5-9-13-17)20-18(14-24(21,2)28)25-26-22(20)30-15-16-10-6-4-7-11-16/h4-13,19,21,28H,3,14-15H2,1-2H3,(H,25,26)/t19-,21-,24-/m0/s1
InChIKeyRBLGRXVFERLUJH-PTLVVNQVSA-N
XLogP3.61
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R,6S)-6-hydroxy-6-methyl-4-phenyl-3-phenylmethoxy-1,4,5,7-tetrahydroindazole-5-carboxylate?
The IUPAC name of ethyl (4S,5R,6S)-6-hydroxy-6-methyl-4-phenyl-3-phenylmethoxy-1,4,5,7-tetrahydroindazole-5-carboxylate (CID 3049340) is ethyl (4S,5R,6S)-6-hydroxy-6-methyl-4-phenyl-3-phenylmethoxy-1,4,5,7-tetrahydroindazole-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R,6S)-6-hydroxy-6-methyl-4-phenyl-3-phenylmethoxy-1,4,5,7-tetrahydroindazole-5-carboxylate?
The canonical SMILES for ethyl (4S,5R,6S)-6-hydroxy-6-methyl-4-phenyl-3-phenylmethoxy-1,4,5,7-tetrahydroindazole-5-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(OCc3ccccc3)n[nH]c2C[C@]1(C)O.
What is the InChIKey of ethyl (4S,5R,6S)-6-hydroxy-6-methyl-4-phenyl-3-phenylmethoxy-1,4,5,7-tetrahydroindazole-5-carboxylate?
The InChIKey is RBLGRXVFERLUJH-PTLVVNQVSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-3-29-23(27)21-19(17-12-8-5-9-13-17)20-18(14-24(21,2)28)25-26-22(20)30-15-16-10-6-4-7-11-16/h4-13,19,21,28H,3,14-15H2,1-2H3,(H,25,26)/t19-,21-,24-/m0/s1.
What are the key properties of ethyl (4S,5R,6S)-6-hydroxy-6-methyl-4-phenyl-3-phenylmethoxy-1,4,5,7-tetrahydroindazole-5-carboxylate?
ethyl (4S,5R,6S)-6-hydroxy-6-methyl-4-phenyl-3-phenylmethoxy-1,4,5,7-tetrahydroindazole-5-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R,6S)-6-hydroxy-6-methyl-4-phenyl-3-phenylmethoxy-1,4,5,7-tetrahydroindazole-5-carboxylate is sourced from PubChem (CID 3049340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).