diethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate

C18H32NO4+ — CID 11872865

IUPACdiethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate
SMILESCCOC(=O)C(C[C@@H]1CCC[N+]2(C)CCCC[C@H]12)C(=O)OCC
InChIInChI=1S/C18H32NO4/c1-4-22-17(20)15(18(21)23-5-2)13-14-9-8-12-19(3)11-7-6-10-16(14)19/h14-16H,4-13H2,1-3H3/q+1/t14-,16+,19?/m0/s1
InChIKeyNONZADLMFDYBRU-FSGMKPHLSA-N
MW326.46 g/mol
LogP2.53
Rot. Bonds6

About diethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate

diethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate (PubChem CID 11872865) has the molecular formula C18H32NO4+ and a molecular weight of 326.46 g/mol. Its IUPAC name is diethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate
PubChem CID11872865
Molecular FormulaC18H32NO4+
Molecular Weight326.46 g/mol
Exact Mass326.23
IUPAC Namediethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate
SMILESCCOC(=O)C(C[C@@H]1CCC[N+]2(C)CCCC[C@H]12)C(=O)OCC
InChIInChI=1S/C18H32NO4/c1-4-22-17(20)15(18(21)23-5-2)13-14-9-8-12-19(3)11-7-6-10-16(14)19/h14-16H,4-13H2,1-3H3/q+1/t14-,16+,19?/m0/s1
InChIKeyNONZADLMFDYBRU-FSGMKPHLSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze diethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate with MolForge

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Related Compounds

[(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
bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate
CID 10485428
[(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate
CID 124871600
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate
CID 3051930
(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methanol iodide
CID 45042165
[(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
2-[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethanol
CID 6955094
[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate
CID 7078464
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4,5-trimethylbenzoate
CID 6953497
2-[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate
CID 6954663
3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol
CID 124766656
[(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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate (CID 11872865) is diethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate is CCOC(=O)C(C[C@@H]1CCC[N+]2(C)CCCC[C@H]12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate?
The InChIKey is NONZADLMFDYBRU-FSGMKPHLSA-N. The full InChI is InChI=1S/C18H32NO4/c1-4-22-17(20)15(18(21)23-5-2)13-14-9-8-12-19(3)11-7-6-10-16(14)19/h14-16H,4-13H2,1-3H3/q+1/t14-,16+,19?/m0/s1.
What are the key properties of diethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate?
diethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate has a molecular weight of 326.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]propanedioate is sourced from PubChem (CID 11872865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).