ethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

C26H30N2O6 — CID 3049332

IUPACethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc(OCc3ccccc3)c(OCC)c2)c2c([nH][nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C26H30N2O6/c1-4-32-20-13-17(11-12-19(20)34-15-16-9-7-6-8-10-16)21-22-18(27-28-24(22)29)14-26(3,31)23(21)25(30)33-5-2/h6-13,21,23,31H,4-5,14-15H2,1-3H3,(H2,27,28,29)/t21-,23-,26-/m0/s1
InChIKeyGBBZVGCMVBBCTO-KJOQGJGQSA-N
MW466.53 g/mol
LogP3.30
Rot. Bonds8

About ethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

ethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 3049332) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is ethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID3049332
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Nameethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc(OCc3ccccc3)c(OCC)c2)c2c([nH][nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C26H30N2O6/c1-4-32-20-13-17(11-12-19(20)34-15-16-9-7-6-8-10-16)21-22-18(27-28-24(22)29)14-26(3,31)23(21)25(30)33-5-2/h6-13,21,23,31H,4-5,14-15H2,1-3H3,(H2,27,28,29)/t21-,23-,26-/m0/s1
InChIKeyGBBZVGCMVBBCTO-KJOQGJGQSA-N
XLogP3.30
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-2H-indazole-5-carboxylate
CID 3484223
4-[(3-ethoxy-4-hydroxyphenyl)(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol
CID 3154563
4,4'-[(4-isopropoxy-3-methoxyphenyl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2939491
4,4'-[(3,4-diethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3152418
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 2-methoxybenzoate
CID 3573254
4-[(4-Ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3774739
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 3-methylbenzoate
CID 2916403
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 4-methoxybenzoate
CID 3915722
Ethyl 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
CID 3049331
2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 3,6-dihydroxy-6-methyl-4-(4-(phenylmethoxy)phenyl)-, ethyl ester, (4-alpha,5-beta,6-alpha)-
CID 3049333
2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 3,6-dihydroxy-4-(3,4-dimethoxyphenyl)-6-methyl-, methyl ester, (4-alpha,5-beta,6-alpha)-
CID 3049335
4-(3,4-Dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one
CID 71570206

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of ethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 3049332) is ethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for ethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccc(OCc3ccccc3)c(OCC)c2)c2c([nH][nH]c2=O)C[C@]1(C)O.
What is the InChIKey of ethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is GBBZVGCMVBBCTO-KJOQGJGQSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-4-32-20-13-17(11-12-19(20)34-15-16-9-7-6-8-10-16)21-22-18(27-28-24(22)29)14-26(3,31)23(21)25(30)33-5-2/h6-13,21,23,31H,4-5,14-15H2,1-3H3,(H2,27,28,29)/t21-,23-,26-/m0/s1.
What are the key properties of ethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
ethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 466.53 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R,6S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 3049332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).