(1R,4R,9aS)-1-ethyl-4-pent-4-ynyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C16H27N — CID 11183894

IUPAC(1R,4R,9aS)-1-ethyl-4-pent-4-ynyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESC#CCCC[C@@H]1CC[C@@H](CC)[C@@H]2CCCCN12
InChIInChI=1S/C16H27N/c1-3-5-6-9-15-12-11-14(4-2)16-10-7-8-13-17(15)16/h1,14-16H,4-13H2,2H3/t14-,15-,16+/m1/s1
InChIKeySEQIAVIADXOFPB-OAGGEKHMSA-N
MW233.40 g/mol
LogP3.83
Rot. Bonds4

About (1R,4R,9aS)-1-ethyl-4-pent-4-ynyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

(1R,4R,9aS)-1-ethyl-4-pent-4-ynyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 11183894) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is (1R,4R,9aS)-1-ethyl-4-pent-4-ynyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(1R,4R,9aS)-1-ethyl-4-pent-4-ynyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID11183894
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name(1R,4R,9aS)-1-ethyl-4-pent-4-ynyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESC#CCCC[C@@H]1CC[C@@H](CC)[C@@H]2CCCCN12
InChIInChI=1S/C16H27N/c1-3-5-6-9-15-12-11-14(4-2)16-10-7-8-13-17(15)16/h1,14-16H,4-13H2,2H3/t14-,15-,16+/m1/s1
InChIKeySEQIAVIADXOFPB-OAGGEKHMSA-N
XLogP3.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,9aS)-1-ethyl-4-pent-4-ynyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (1R,4R,9aS)-1-ethyl-4-pent-4-ynyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 11183894) is (1R,4R,9aS)-1-ethyl-4-pent-4-ynyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (1R,4R,9aS)-1-ethyl-4-pent-4-ynyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (1R,4R,9aS)-1-ethyl-4-pent-4-ynyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is C#CCCC[C@@H]1CC[C@@H](CC)[C@@H]2CCCCN12.
What is the InChIKey of (1R,4R,9aS)-1-ethyl-4-pent-4-ynyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is SEQIAVIADXOFPB-OAGGEKHMSA-N. The full InChI is InChI=1S/C16H27N/c1-3-5-6-9-15-12-11-14(4-2)16-10-7-8-13-17(15)16/h1,14-16H,4-13H2,2H3/t14-,15-,16+/m1/s1.
What are the key properties of (1R,4R,9aS)-1-ethyl-4-pent-4-ynyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(1R,4R,9aS)-1-ethyl-4-pent-4-ynyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 233.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,9aS)-1-ethyl-4-pent-4-ynyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 11183894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).