methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate

C21H26N2O4 — CID 133115418

IUPACmethyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN2CC[C@](O)(c3ccccc3)[C@@H]3CCCC[C@H]32)n1
InChIInChI=1S/C21H26N2O4/c1-26-20(24)17-14-27-19(22-17)13-23-12-11-21(25,15-7-3-2-4-8-15)16-9-5-6-10-18(16)23/h2-4,7-8,14,16,18,25H,5-6,9-13H2,1H3/t16-,18-,21+/m1/s1
InChIKeyLNEZLCTWVIRAIJ-BLIXFSHQSA-N
MW370.45 g/mol
LogP3.11
Rot. Bonds4

About methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 133115418) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate
PubChem CID133115418
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN2CC[C@](O)(c3ccccc3)[C@@H]3CCCC[C@H]32)n1
InChIInChI=1S/C21H26N2O4/c1-26-20(24)17-14-27-19(22-17)13-23-12-11-21(25,15-7-3-2-4-8-15)16-9-5-6-10-18(16)23/h2-4,7-8,14,16,18,25H,5-6,9-13H2,1H3/t16-,18-,21+/m1/s1
InChIKeyLNEZLCTWVIRAIJ-BLIXFSHQSA-N
XLogP3.11
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate (CID 133115418) is methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CN2CC[C@](O)(c3ccccc3)[C@@H]3CCCC[C@H]32)n1.
What is the InChIKey of methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is LNEZLCTWVIRAIJ-BLIXFSHQSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-26-20(24)17-14-27-19(22-17)13-23-12-11-21(25,15-7-3-2-4-8-15)16-9-5-6-10-18(16)23/h2-4,7-8,14,16,18,25H,5-6,9-13H2,1H3/t16-,18-,21+/m1/s1.
What are the key properties of methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 133115418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).