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

C19H28NO4+ — CID 11874110

IUPAC[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OC[C@@H]2CCC[NH+]3CCCC[C@H]23)c1
InChIInChI=1S/C19H27NO4/c1-22-16-10-15(11-17(12-16)23-2)19(21)24-13-14-6-5-9-20-8-4-3-7-18(14)20/h10-12,14,18H,3-9,13H2,1-2H3/p+1/t14-,18+/m0/s1
InChIKeyYPISTRWBQFGSPW-KBXCAEBGSA-O
MW334.44 g/mol
LogP1.71
Rot. Bonds5

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

[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,5-dimethoxybenzoate (PubChem CID 11874110) has the molecular formula C19H28NO4+ and a molecular weight of 334.44 g/mol. Its IUPAC name is [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,5-dimethoxybenzoate
PubChem CID11874110
Molecular FormulaC19H28NO4+
Molecular Weight334.44 g/mol
Exact Mass334.20
IUPAC Name[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OC[C@@H]2CCC[NH+]3CCCC[C@H]23)c1
InChIInChI=1S/C19H27NO4/c1-22-16-10-15(11-17(12-16)23-2)19(21)24-13-14-6-5-9-20-8-4-3-7-18(14)20/h10-12,14,18H,3-9,13H2,1-2H3/p+1/t14-,18+/m0/s1
InChIKeyYPISTRWBQFGSPW-KBXCAEBGSA-O
XLogP1.71
TPSA49.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate
CID 6939222
[(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 3,4-difluorobenzoate
CID 11894457
[(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,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-(4-methoxyphenyl)acetate
CID 11860627
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate
CID 11874171
(2-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-8-yl)methyl 3,4,5-trimethoxybenzoate;hydrogen sulfate
CID 44655716
2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate
CID 7078238
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate
CID 11873346
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-phenylcarbamate
CID 11871214
cyclopentyl 3,5-dimethoxybenzenecarboperoxoate
CID 173267647

Frequently Asked Questions

What is the IUPAC name of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,5-dimethoxybenzoate?
The IUPAC name of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,5-dimethoxybenzoate (CID 11874110) is [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,5-dimethoxybenzoate.
What is the SMILES notation for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,5-dimethoxybenzoate?
The canonical SMILES for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OC[C@@H]2CCC[NH+]3CCCC[C@H]23)c1.
What is the InChIKey of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,5-dimethoxybenzoate?
The InChIKey is YPISTRWBQFGSPW-KBXCAEBGSA-O. The full InChI is InChI=1S/C19H27NO4/c1-22-16-10-15(11-17(12-16)23-2)19(21)24-13-14-6-5-9-20-8-4-3-7-18(14)20/h10-12,14,18H,3-9,13H2,1-2H3/p+1/t14-,18+/m0/s1.
What are the key properties of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,5-dimethoxybenzoate?
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,5-dimethoxybenzoate has a molecular weight of 334.44 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,5-dimethoxybenzoate is sourced from PubChem (CID 11874110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).