[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate

C22H27NO2 — CID 905125

IUPAC[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate
SMILESO=C(Cc1cccc2ccccc12)OC[C@@H]1CCCN2CCCC[C@@H]12
InChIInChI=1S/C22H27NO2/c24-22(15-18-9-5-8-17-7-1-2-11-20(17)18)25-16-19-10-6-14-23-13-4-3-12-21(19)23/h1-2,5,7-9,11,19,21H,3-4,6,10,12-16H2/t19-,21-/m0/s1
InChIKeyQWMBISUDXDWQJQ-FPOVZHCZSA-N
MW337.46 g/mol
LogP4.19
Rot. Bonds4

About [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate

[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate (PubChem CID 905125) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate
PubChem CID905125
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate
SMILESO=C(Cc1cccc2ccccc12)OC[C@@H]1CCCN2CCCC[C@@H]12
InChIInChI=1S/C22H27NO2/c24-22(15-18-9-5-8-17-7-1-2-11-20(17)18)25-16-19-10-6-14-23-13-4-3-12-21(19)23/h1-2,5,7-9,11,19,21H,3-4,6,10,12-16H2/t19-,21-/m0/s1
InChIKeyQWMBISUDXDWQJQ-FPOVZHCZSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate with MolForge

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Related Compounds

N-[(1R)-1-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide
CID 26917674
N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide
CID 7000863
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-hydroxybenzoate
CID 11915168
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl butanoate
CID 3718427
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate
CID 124871568
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 929092
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 11873105
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-benzamidoacetate
CID 673400
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate
CID 6541326
[(2S)-2-morpholin-4-ylcyclohexyl] 2-naphthalen-1-ylacetate
CID 59981697
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-oxochromene-3-carboxylate
CID 1241195
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate
CID 10980529

Frequently Asked Questions

What is the IUPAC name of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate?
The IUPAC name of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate (CID 905125) is [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate.
What is the SMILES notation for [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate?
The canonical SMILES for [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate is O=C(Cc1cccc2ccccc12)OC[C@@H]1CCCN2CCCC[C@@H]12.
What is the InChIKey of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate?
The InChIKey is QWMBISUDXDWQJQ-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H27NO2/c24-22(15-18-9-5-8-17-7-1-2-11-20(17)18)25-16-19-10-6-14-23-13-4-3-12-21(19)23/h1-2,5,7-9,11,19,21H,3-4,6,10,12-16H2/t19-,21-/m0/s1.
What are the key properties of [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate?
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate has a molecular weight of 337.46 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate is sourced from PubChem (CID 905125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).