(1R,9aR)-1-azido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C9H16N4 — CID 52921051

IUPAC(1R,9aR)-1-azido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILES[N-]=[N+]=N[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C9H16N4/c10-12-11-8-4-3-7-13-6-2-1-5-9(8)13/h8-9H,1-7H2/t8-,9-/m1/s1
InChIKeyNSOQLAUPEUGGNU-RKDXNWHRSA-N
MW180.25 g/mol
LogP2.31
Rot. Bonds1

About (1R,9aR)-1-azido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

(1R,9aR)-1-azido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 52921051) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1R,9aR)-1-azido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(1R,9aR)-1-azido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID52921051
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name(1R,9aR)-1-azido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILES[N-]=[N+]=N[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C9H16N4/c10-12-11-8-4-3-7-13-6-2-1-5-9(8)13/h8-9H,1-7H2/t8-,9-/m1/s1
InChIKeyNSOQLAUPEUGGNU-RKDXNWHRSA-N
XLogP2.31
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-1-azido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (1R,9aR)-1-azido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 52921051) is (1R,9aR)-1-azido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (1R,9aR)-1-azido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (1R,9aR)-1-azido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is [N-]=[N+]=N[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of (1R,9aR)-1-azido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is NSOQLAUPEUGGNU-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H16N4/c10-12-11-8-4-3-7-13-6-2-1-5-9(8)13/h8-9H,1-7H2/t8-,9-/m1/s1.
What are the key properties of (1R,9aR)-1-azido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(1R,9aR)-1-azido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 180.25 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-1-azido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 52921051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).