(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(3-methylphenoxy)acetate

C20H30NO3+ — CID 3769829

IUPAC(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC2CCC[N+]3(C)CCCCC23)c1
InChIInChI=1S/C20H30NO3/c1-16-7-5-9-18(13-16)23-15-20(22)24-14-17-8-6-12-21(2)11-4-3-10-19(17)21/h5,7,9,13,17,19H,3-4,6,8,10-12,14-15H2,1-2H3/q+1
InChIKeyLGLFLWYTGMHRCZ-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.33
Rot. Bonds5

About (5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(3-methylphenoxy)acetate

(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(3-methylphenoxy)acetate (PubChem CID 3769829) has the molecular formula C20H30NO3+ and a molecular weight of 332.46 g/mol. Its IUPAC name is (5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(3-methylphenoxy)acetate
PubChem CID3769829
Molecular FormulaC20H30NO3+
Molecular Weight332.46 g/mol
Exact Mass332.22
IUPAC Name(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC2CCC[N+]3(C)CCCCC23)c1
InChIInChI=1S/C20H30NO3/c1-16-7-5-9-18(13-16)23-15-20(22)24-14-17-8-6-12-21(2)11-4-3-10-19(17)21/h5,7,9,13,17,19H,3-4,6,8,10-12,14-15H2,1-2H3/q+1
InChIKeyLGLFLWYTGMHRCZ-UHFFFAOYSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-(2,4-dichlorophenoxy)acetate
CID 6985663
bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate
CID 10485428
2-[(3-methylphenoxy)methyl]cyclohexan-1-ol
CID 58097648
[(1R,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (2S)-2-hydroxypropanoate
CID 129449164
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl piperidine-4-carboxylate
CID 129449109
propyl 2-(3-methylphenoxy)acetate
CID 78907736
ethyl 2-[3-[[2-(hydroxymethyl)cyclohexyl]methyl]phenoxy]acetate
CID 91408163
N-[2-(aminomethyl)cyclopentyl]-2-(3-methylphenoxy)acetamide
CID 119603622
[2-(carbamoylamino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853444
cyclopentylmethyl 2-(3-aminophenoxy)acetate
CID 61343036
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
(3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate
CID 2358385

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(3-methylphenoxy)acetate?
The IUPAC name of (5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(3-methylphenoxy)acetate (CID 3769829) is (5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(3-methylphenoxy)acetate.
What is the SMILES notation for (5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(3-methylphenoxy)acetate?
The canonical SMILES for (5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(3-methylphenoxy)acetate is Cc1cccc(OCC(=O)OCC2CCC[N+]3(C)CCCCC23)c1.
What is the InChIKey of (5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(3-methylphenoxy)acetate?
The InChIKey is LGLFLWYTGMHRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30NO3/c1-16-7-5-9-18(13-16)23-15-20(22)24-14-17-8-6-12-21(2)11-4-3-10-19(17)21/h5,7,9,13,17,19H,3-4,6,8,10-12,14-15H2,1-2H3/q+1.
What are the key properties of (5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(3-methylphenoxy)acetate?
(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(3-methylphenoxy)acetate has a molecular weight of 332.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 3769829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).