methyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate

C20H25NO3 — CID 102587992

IUPACmethyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate
SMILESCOC(=O)N1[C@@H]2CCC[C@@H](/C=C/c3ccccc3)[C@@H]2CC(=O)[C@@H]1C
InChIInChI=1S/C20H25NO3/c1-14-19(22)13-17-16(12-11-15-7-4-3-5-8-15)9-6-10-18(17)21(14)20(23)24-2/h3-5,7-8,11-12,14,16-18H,6,9-10,13H2,1-2H3/b12-11+/t14-,16-,17-,18+/m0/s1
InChIKeyZZYRDWJTIAIHRB-OQWDJGLSSA-N
MW327.42 g/mol
LogP3.91
Rot. Bonds2

About methyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate

methyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate (PubChem CID 102587992) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate
PubChem CID102587992
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namemethyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate
SMILESCOC(=O)N1[C@@H]2CCC[C@@H](/C=C/c3ccccc3)[C@@H]2CC(=O)[C@@H]1C
InChIInChI=1S/C20H25NO3/c1-14-19(22)13-17-16(12-11-15-7-4-3-5-8-15)9-6-10-18(17)21(14)20(23)24-2/h3-5,7-8,11-12,14,16-18H,6,9-10,13H2,1-2H3/b12-11+/t14-,16-,17-,18+/m0/s1
InChIKeyZZYRDWJTIAIHRB-OQWDJGLSSA-N
XLogP3.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate?
The IUPAC name of methyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate (CID 102587992) is methyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate.
What is the SMILES notation for methyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate?
The canonical SMILES for methyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate is COC(=O)N1[C@@H]2CCC[C@@H](/C=C/c3ccccc3)[C@@H]2CC(=O)[C@@H]1C.
What is the InChIKey of methyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate?
The InChIKey is ZZYRDWJTIAIHRB-OQWDJGLSSA-N. The full InChI is InChI=1S/C20H25NO3/c1-14-19(22)13-17-16(12-11-15-7-4-3-5-8-15)9-6-10-18(17)21(14)20(23)24-2/h3-5,7-8,11-12,14,16-18H,6,9-10,13H2,1-2H3/b12-11+/t14-,16-,17-,18+/m0/s1.
What are the key properties of methyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate?
methyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aS,5S,8aR)-2-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2,4,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate is sourced from PubChem (CID 102587992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).