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

C19H28NO3+ — CID 11860627

IUPAC[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OC[C@H]2CCC[NH+]3CCCC[C@H]23)cc1
InChIInChI=1S/C19H27NO3/c1-22-17-9-7-15(8-10-17)13-19(21)23-14-16-5-4-12-20-11-3-2-6-18(16)20/h7-10,16,18H,2-6,11-14H2,1H3/p+1/t16-,18-/m1/s1
InChIKeyIKCKHIMVLASZLO-SJLPKXTDSA-O
MW318.44 g/mol
LogP1.63
Rot. Bonds5

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

[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate (PubChem CID 11860627) has the molecular formula C19H28NO3+ and a molecular weight of 318.44 g/mol. Its IUPAC name is [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate
PubChem CID11860627
Molecular FormulaC19H28NO3+
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OC[C@H]2CCC[NH+]3CCCC[C@H]23)cc1
InChIInChI=1S/C19H27NO3/c1-22-17-9-7-15(8-10-17)13-19(21)23-14-16-5-4-12-20-11-3-2-6-18(16)20/h7-10,16,18H,2-6,11-14H2,1H3/p+1/t16-,18-/m1/s1
InChIKeyIKCKHIMVLASZLO-SJLPKXTDSA-O
XLogP1.63
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate with MolForge

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Related Compounds

[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-methoxybenzoate
CID 6942190
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,5-dimethoxybenzoate
CID 11874110
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate
CID 11874171
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-aminobenzoate
CID 11859141
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-phenylcarbamate
CID 11871214
cyclohexylmethyl 4-[2-(4-methoxyphenyl)acetyl]oxybenzoate
CID 130473799
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate
CID 11894457
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate
CID 7290179
2-(4-methoxyphenyl)-N-[(1S,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]acetamide
CID 1012646
[(E)-3-cyclopropylprop-2-enyl] 2-(4-methoxyphenyl)acetate
CID 11265094

Frequently Asked Questions

What is the IUPAC name of [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate?
The IUPAC name of [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate (CID 11860627) is [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)OC[C@H]2CCC[NH+]3CCCC[C@H]23)cc1.
What is the InChIKey of [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate?
The InChIKey is IKCKHIMVLASZLO-SJLPKXTDSA-O. The full InChI is InChI=1S/C19H27NO3/c1-22-17-9-7-15(8-10-17)13-19(21)23-14-16-5-4-12-20-11-3-2-6-18(16)20/h7-10,16,18H,2-6,11-14H2,1H3/p+1/t16-,18-/m1/s1.
What are the key properties of [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate?
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate has a molecular weight of 318.44 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 11860627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).