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

C18H26NO3+ — CID 6942190

IUPAC[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@H]2CCC[NH+]3CCCC[C@H]23)cc1
InChIInChI=1S/C18H25NO3/c1-21-16-9-7-14(8-10-16)18(20)22-13-15-5-4-12-19-11-3-2-6-17(15)19/h7-10,15,17H,2-6,11-13H2,1H3/p+1/t15-,17-/m1/s1
InChIKeyVXDPQMMZUVIUEI-NVXWUHKLSA-O
MW304.41 g/mol
LogP1.70
Rot. Bonds4

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

[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-methoxybenzoate (PubChem CID 6942190) has the molecular formula C18H26NO3+ and a molecular weight of 304.41 g/mol. Its IUPAC name is [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-methoxybenzoate
PubChem CID6942190
Molecular FormulaC18H26NO3+
Molecular Weight304.41 g/mol
Exact Mass304.19
IUPAC Name[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@H]2CCC[NH+]3CCCC[C@H]23)cc1
InChIInChI=1S/C18H25NO3/c1-21-16-9-7-14(8-10-16)18(20)22-13-15-5-4-12-19-11-3-2-6-17(15)19/h7-10,15,17H,2-6,11-13H2,1H3/p+1/t15-,17-/m1/s1
InChIKeyVXDPQMMZUVIUEI-NVXWUHKLSA-O
XLogP1.70
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(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 4-aminobenzoate
CID 11859141
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate
CID 6939222
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate
CID 11860627
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate
CID 11894457
2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate
CID 7078238
[(1R,5S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-methoxybenzoate
CID 1427381
[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-methoxybenzoate
CID 933701
[(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 N-phenylcarbamate
CID 11871214
cyclohexylmethyl 4-[2-(4-methoxyphenyl)acetyl]oxybenzoate
CID 130473799
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate
CID 11898479

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 4-methoxybenzoate?
The IUPAC name of [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-methoxybenzoate (CID 6942190) is [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-methoxybenzoate.
What is the SMILES notation for [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-methoxybenzoate?
The canonical SMILES for [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-methoxybenzoate is COc1ccc(C(=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 4-methoxybenzoate?
The InChIKey is VXDPQMMZUVIUEI-NVXWUHKLSA-O. The full InChI is InChI=1S/C18H25NO3/c1-21-16-9-7-14(8-10-16)18(20)22-13-15-5-4-12-19-11-3-2-6-17(15)19/h7-10,15,17H,2-6,11-13H2,1H3/p+1/t15-,17-/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 4-methoxybenzoate?
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-methoxybenzoate has a molecular weight of 304.41 g/mol, XLogP of 1.70, 4 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 4-methoxybenzoate is sourced from PubChem (CID 6942190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).