methyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate

C37H41N3O5 — CID 6636960

IUPACmethyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(C=NO[C@@H](C)c2cc(-c3c(C)cc(C)cc3C)no2)cc1
InChIInChI=1S/C37H41N3O5/c1-22-8-13-29(14-9-22)35-24(3)10-17-32(37(42)43-7)40(35)36(41)30-15-11-28(12-16-30)21-38-44-27(6)33-20-31(39-45-33)34-25(4)18-23(2)19-26(34)5/h8-9,11-16,18-21,24,27,32,35H,10,17H2,1-7H3/t24-,27-,32-,35-/m0/s1
InChIKeyCGGDWQNRIQZDRC-IFDYZIMZSA-N
MW607.75 g/mol
LogP7.84
Rot. Bonds8

About methyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate

methyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate (PubChem CID 6636960) has the molecular formula C37H41N3O5 and a molecular weight of 607.75 g/mol. Its IUPAC name is methyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate
PubChem CID6636960
Molecular FormulaC37H41N3O5
Molecular Weight607.75 g/mol
Exact Mass607.30
IUPAC Namemethyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(C=NO[C@@H](C)c2cc(-c3c(C)cc(C)cc3C)no2)cc1
InChIInChI=1S/C37H41N3O5/c1-22-8-13-29(14-9-22)35-24(3)10-17-32(37(42)43-7)40(35)36(41)30-15-11-28(12-16-30)21-38-44-27(6)33-20-31(39-45-33)34-25(4)18-23(2)19-26(34)5/h8-9,11-16,18-21,24,27,32,35H,10,17H2,1-7H3/t24-,27-,32-,35-/m0/s1
InChIKeyCGGDWQNRIQZDRC-IFDYZIMZSA-N
XLogP7.84
TPSA94.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate (CID 6636960) is methyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate is COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(C=NO[C@@H](C)c2cc(-c3c(C)cc(C)cc3C)no2)cc1.
What is the InChIKey of methyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate?
The InChIKey is CGGDWQNRIQZDRC-IFDYZIMZSA-N. The full InChI is InChI=1S/C37H41N3O5/c1-22-8-13-29(14-9-22)35-24(3)10-17-32(37(42)43-7)40(35)36(41)30-15-11-28(12-16-30)21-38-44-27(6)33-20-31(39-45-33)34-25(4)18-23(2)19-26(34)5/h8-9,11-16,18-21,24,27,32,35H,10,17H2,1-7H3/t24-,27-,32-,35-/m0/s1.
What are the key properties of methyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate?
methyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate has a molecular weight of 607.75 g/mol, XLogP of 7.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate is sourced from PubChem (CID 6636960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).