[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate

C16H29NO2 — CID 125473381

IUPAC[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate
SMILESCCCCCCC(=O)O[C@H]1CCCN2CCCC[C@@H]12
InChIInChI=1S/C16H29NO2/c1-2-3-4-5-11-16(18)19-15-10-8-13-17-12-7-6-9-14(15)17/h14-15H,2-13H2,1H3/t14-,15-/m0/s1
InChIKeySJHOBAVOBJAADY-GJZGRUSLSA-N
MW267.41 g/mol
LogP3.52
Rot. Bonds6

About [(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate

[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate (PubChem CID 125473381) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is [(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate.

Molecular Properties

Compound Name[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate
PubChem CID125473381
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate
SMILESCCCCCCC(=O)O[C@H]1CCCN2CCCC[C@@H]12
InChIInChI=1S/C16H29NO2/c1-2-3-4-5-11-16(18)19-15-10-8-13-17-12-7-6-9-14(15)17/h14-15H,2-13H2,1H3/t14-,15-/m0/s1
InChIKeySJHOBAVOBJAADY-GJZGRUSLSA-N
XLogP3.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate with MolForge

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Related Compounds

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride
CID 52993527
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
(2-methoxycyclohexyl) hexanoate
CID 78887524
[2-(2-methylprop-2-enoyloxy)cyclohexyl] decanoate
CID 71388892
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
cyclobutyl pentadecanoate
CID 46229794
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate
CID 57264778
cyclopropyl decanoate
CID 154321154
methyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 88919545
1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate
CID 91713389
2-bicyclo[4.3.2]undecanyl hexadecanoate
CID 90762696
(1-hydroxypiperidin-4-yl) octanoate
CID 21019115

Frequently Asked Questions

What is the IUPAC name of [(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate?
The IUPAC name of [(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate (CID 125473381) is [(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate.
What is the SMILES notation for [(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate?
The canonical SMILES for [(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate is CCCCCCC(=O)O[C@H]1CCCN2CCCC[C@@H]12.
What is the InChIKey of [(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate?
The InChIKey is SJHOBAVOBJAADY-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H29NO2/c1-2-3-4-5-11-16(18)19-15-10-8-13-17-12-7-6-9-14(15)17/h14-15H,2-13H2,1H3/t14-,15-/m0/s1.
What are the key properties of [(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate?
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate has a molecular weight of 267.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate is sourced from PubChem (CID 125473381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).