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

C17H32ClNO2 — CID 52993527

IUPAC[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride
SMILESCCCCCCC(=O)OC[C@@H]1CCCN2CCCC[C@H]12.Cl
InChIInChI=1S/C17H31NO2.ClH/c1-2-3-4-5-11-17(19)20-14-15-9-8-13-18-12-7-6-10-16(15)18;/h15-16H,2-14H2,1H3;1H/t15-,16+;/m0./s1
InChIKeyRDHUPXJFQVLPIJ-IDVLALEDSA-N
MW317.90 g/mol
LogP4.19
Rot. Bonds7

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

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride (PubChem CID 52993527) has the molecular formula C17H32ClNO2 and a molecular weight of 317.90 g/mol. Its IUPAC name is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride.

Molecular Properties

Compound Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride
PubChem CID52993527
Molecular FormulaC17H32ClNO2
Molecular Weight317.90 g/mol
Exact Mass317.21
IUPAC Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride
SMILESCCCCCCC(=O)OC[C@@H]1CCCN2CCCC[C@H]12.Cl
InChIInChI=1S/C17H31NO2.ClH/c1-2-3-4-5-11-17(19)20-14-15-9-8-13-18-12-7-6-10-16(15)18;/h15-16H,2-14H2,1H3;1H/t15-,16+;/m0./s1
InChIKeyRDHUPXJFQVLPIJ-IDVLALEDSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.90
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl butanoate
CID 3718427
6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate
CID 11874133
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-chlorobutanoate
CID 6351734
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298144
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate
CID 125473381
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate
CID 6541326
[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 102393975
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate
CID 11873269
cycloheptylmethyl tridecanoate
CID 54548120
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate
CID 3517032
cycloheptylmethyl hexanoate
CID 54549126

Frequently Asked Questions

What is the IUPAC name of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride?
The IUPAC name of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride (CID 52993527) is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride.
What is the SMILES notation for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride?
The canonical SMILES for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride is CCCCCCC(=O)OC[C@@H]1CCCN2CCCC[C@H]12.Cl.
What is the InChIKey of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride?
The InChIKey is RDHUPXJFQVLPIJ-IDVLALEDSA-N. The full InChI is InChI=1S/C17H31NO2.ClH/c1-2-3-4-5-11-17(19)20-14-15-9-8-13-18-12-7-6-10-16(15)18;/h15-16H,2-14H2,1H3;1H/t15-,16+;/m0./s1.
What are the key properties of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride?
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride has a molecular weight of 317.90 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride is sourced from PubChem (CID 52993527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).