[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate

C17H24NO2+ — CID 6939222

IUPAC[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate
SMILESO=C(OC[C@H]1CCC[NH+]2CCCC[C@@H]12)c1ccccc1
InChIInChI=1S/C17H23NO2/c19-17(14-7-2-1-3-8-14)20-13-15-9-6-12-18-11-5-4-10-16(15)18/h1-3,7-8,15-16H,4-6,9-13H2/p+1/t15-,16+/m1/s1
InChIKeyOFWRWKIOGHBYNK-CVEARBPZSA-O
MW274.38 g/mol
LogP1.69
Rot. Bonds3

About [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate

[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate (PubChem CID 6939222) has the molecular formula C17H24NO2+ and a molecular weight of 274.38 g/mol. Its IUPAC name is [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate
PubChem CID6939222
Molecular FormulaC17H24NO2+
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate
SMILESO=C(OC[C@H]1CCC[NH+]2CCCC[C@@H]12)c1ccccc1
InChIInChI=1S/C17H23NO2/c19-17(14-7-2-1-3-8-14)20-13-15-9-6-12-18-11-5-4-10-16(15)18/h1-3,7-8,15-16H,4-6,9-13H2/p+1/t15-,16+/m1/s1
InChIKeyOFWRWKIOGHBYNK-CVEARBPZSA-O
XLogP1.69
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-aminobenzoate
CID 11859141
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-methoxybenzoate
CID 6942190
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate
CID 11898479
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate
CID 11894457
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-phenylcarbamate
CID 11871214
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,5-dimethoxybenzoate
CID 11874110
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate
CID 11909239
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(2-fluorophenyl)carbamate
CID 7235948
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate
CID 11874171
2-O-[[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] 1-O-benzyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 11876287
2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate
CID 7078238
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate
CID 7290179

Frequently Asked Questions

What is the IUPAC name of [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate?
The IUPAC name of [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate (CID 6939222) is [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate.
What is the SMILES notation for [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate?
The canonical SMILES for [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate is O=C(OC[C@H]1CCC[NH+]2CCCC[C@@H]12)c1ccccc1.
What is the InChIKey of [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate?
The InChIKey is OFWRWKIOGHBYNK-CVEARBPZSA-O. The full InChI is InChI=1S/C17H23NO2/c19-17(14-7-2-1-3-8-14)20-13-15-9-6-12-18-11-5-4-10-16(15)18/h1-3,7-8,15-16H,4-6,9-13H2/p+1/t15-,16+/m1/s1.
What are the key properties of [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate?
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate has a molecular weight of 274.38 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate is sourced from PubChem (CID 6939222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).