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

C18H25NO2 — CID 6543773

IUPAC[(4R,4aR,8aS)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] acetate
SMILESCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H25NO2/c1-14(20)21-18(15-8-4-3-5-9-15)12-13-19(2)17-11-7-6-10-16(17)18/h3-5,8-9,16-17H,6-7,10-13H2,1-2H3/t16-,17+,18+/m1/s1
InChIKeyTYRBZUUHADCCGQ-SQNIBIBYSA-N
MW287.40 g/mol
LogP3.34
Rot. Bonds2

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

[(4R,4aR,8aS)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] acetate (PubChem CID 6543773) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is [(4R,4aR,8aS)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] acetate.

Molecular Properties

Compound Name[(4R,4aR,8aS)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] acetate
PubChem CID6543773
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name[(4R,4aR,8aS)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] acetate
SMILESCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H25NO2/c1-14(20)21-18(15-8-4-3-5-9-15)12-13-19(2)17-11-7-6-10-16(17)18/h3-5,8-9,16-17H,6-7,10-13H2,1-2H3/t16-,17+,18+/m1/s1
InChIKeyTYRBZUUHADCCGQ-SQNIBIBYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,8aS)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] acetate?
The IUPAC name of [(4R,4aR,8aS)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] acetate (CID 6543773) is [(4R,4aR,8aS)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] acetate.
What is the SMILES notation for [(4R,4aR,8aS)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] acetate?
The canonical SMILES for [(4R,4aR,8aS)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] acetate is CC(=O)O[C@]1(c2ccccc2)CCN(C)[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4R,4aR,8aS)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] acetate?
The InChIKey is TYRBZUUHADCCGQ-SQNIBIBYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-14(20)21-18(15-8-4-3-5-9-15)12-13-19(2)17-11-7-6-10-16(17)18/h3-5,8-9,16-17H,6-7,10-13H2,1-2H3/t16-,17+,18+/m1/s1.
What are the key properties of [(4R,4aR,8aS)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] acetate?
[(4R,4aR,8aS)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] acetate has a molecular weight of 287.40 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,8aS)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] acetate is sourced from PubChem (CID 6543773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).