6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate

C17H29NO4 — CID 11874133

IUPAC6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate
SMILESCOC(=O)CCCCC(=O)OC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C17H29NO4/c1-21-16(19)9-2-3-10-17(20)22-13-14-7-6-12-18-11-5-4-8-15(14)18/h14-15H,2-13H2,1H3/t14-,15+/m0/s1
InChIKeyYEJYJMJSSKKYGP-LSDHHAIUSA-N
MW311.42 g/mol
LogP2.53
Rot. Bonds7

About 6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate

6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate (PubChem CID 11874133) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate.

Molecular Properties

Compound Name6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate
PubChem CID11874133
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate
SMILESCOC(=O)CCCCC(=O)OC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C17H29NO4/c1-21-16(19)9-2-3-10-17(20)22-13-14-7-6-12-18-11-5-4-8-15(14)18/h14-15H,2-13H2,1H3/t14-,15+/m0/s1
InChIKeyYEJYJMJSSKKYGP-LSDHHAIUSA-N
XLogP2.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate with MolForge

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Launch Full Analysis

Related Compounds

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride
CID 52993527
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-chlorobutanoate
CID 6351734
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl butanoate
CID 3718427
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate
CID 6541326
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate
CID 3517032
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-benzamidoacetate
CID 673400
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate
CID 11873269
cis-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S,2R)-2-bromo-1-methylcyclopropane-1-carboxylate
CID 11875175
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate
CID 11911375
[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298144
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate
CID 905125

Frequently Asked Questions

What is the IUPAC name of 6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate?
The IUPAC name of 6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate (CID 11874133) is 6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate.
What is the SMILES notation for 6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate?
The canonical SMILES for 6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate is COC(=O)CCCCC(=O)OC[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of 6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate?
The InChIKey is YEJYJMJSSKKYGP-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H29NO4/c1-21-16(19)9-2-3-10-17(20)22-13-14-7-6-12-18-11-5-4-8-15(14)18/h14-15H,2-13H2,1H3/t14-,15+/m0/s1.
What are the key properties of 6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate?
6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate has a molecular weight of 311.42 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate is sourced from PubChem (CID 11874133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).