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

C18H22N2O6 — CID 11895463

IUPACmethyl (4S,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(OC)c(OC)c2)c2c([nH][nH]c2=O)C[C@@]1(C)O
InChIInChI=1S/C18H22N2O6/c1-18(23)8-10-14(16(21)20-19-10)13(15(18)17(22)26-4)9-5-6-11(24-2)12(7-9)25-3/h5-7,13,15,23H,8H2,1-4H3,(H2,19,20,21)/t13-,15+,18+/m0/s1
InChIKeyQBLGRWTYFRDGFV-JCKWVBRZSA-N
MW362.38 g/mol
LogP0.95
Rot. Bonds4

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

methyl (4S,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 11895463) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is methyl (4S,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID11895463
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Namemethyl (4S,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(OC)c(OC)c2)c2c([nH][nH]c2=O)C[C@@]1(C)O
InChIInChI=1S/C18H22N2O6/c1-18(23)8-10-14(16(21)20-19-10)13(15(18)17(22)26-4)9-5-6-11(24-2)12(7-9)25-3/h5-7,13,15,23H,8H2,1-4H3,(H2,19,20,21)/t13-,15+,18+/m0/s1
InChIKeyQBLGRWTYFRDGFV-JCKWVBRZSA-N
XLogP0.95
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7420374
methyl (4R,5S,6R)-6-hydroxy-6-methyl-4-(4-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 1261085
methyl (4S,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 11895694
methyl 4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 5305978
methyl (4R,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 11895475
ethyl (4R,5R,6S)-6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124819930
methyl (4S,5R,6S)-4-(3-bromophenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7309508
methyl (4S,5S,6S)-4-(4-ethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7307501
methyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124766588
methyl (4R,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124766587
propan-2-yl (4R,5S,6R)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 97182614
propan-2-yl (4R,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 98829836

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of methyl (4S,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 11895463) is methyl (4S,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for methyl (4S,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for methyl (4S,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is COC(=O)[C@H]1[C@@H](c2ccc(OC)c(OC)c2)c2c([nH][nH]c2=O)C[C@@]1(C)O.
What is the InChIKey of methyl (4S,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is QBLGRWTYFRDGFV-JCKWVBRZSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-18(23)8-10-14(16(21)20-19-10)13(15(18)17(22)26-4)9-5-6-11(24-2)12(7-9)25-3/h5-7,13,15,23H,8H2,1-4H3,(H2,19,20,21)/t13-,15+,18+/m0/s1.
What are the key properties of methyl (4S,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
methyl (4S,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 11895463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).