(4S,9aR)-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile

C10H14N2 — CID 101243046

IUPAC(4S,9aR)-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile
SMILESN#C[C@@H]1CC=C[C@H]2CCCCN12
InChIInChI=1S/C10H14N2/c11-8-10-6-3-5-9-4-1-2-7-12(9)10/h3,5,9-10H,1-2,4,6-7H2/t9-,10+/m1/s1
InChIKeyGLMIFPCOXGYSQA-ZJUUUORDSA-N
MW162.24 g/mol
LogP1.69
Rot. Bonds

About (4S,9aR)-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile

(4S,9aR)-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile (PubChem CID 101243046) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is (4S,9aR)-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile.

Molecular Properties

Compound Name(4S,9aR)-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile
PubChem CID101243046
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name(4S,9aR)-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile
SMILESN#C[C@@H]1CC=C[C@H]2CCCCN12
InChIInChI=1S/C10H14N2/c11-8-10-6-3-5-9-4-1-2-7-12(9)10/h3,5,9-10H,1-2,4,6-7H2/t9-,10+/m1/s1
InChIKeyGLMIFPCOXGYSQA-ZJUUUORDSA-N
XLogP1.69
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,9aR)-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile?
The IUPAC name of (4S,9aR)-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile (CID 101243046) is (4S,9aR)-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile.
What is the SMILES notation for (4S,9aR)-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile?
The canonical SMILES for (4S,9aR)-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile is N#C[C@@H]1CC=C[C@H]2CCCCN12.
What is the InChIKey of (4S,9aR)-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile?
The InChIKey is GLMIFPCOXGYSQA-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H14N2/c11-8-10-6-3-5-9-4-1-2-7-12(9)10/h3,5,9-10H,1-2,4,6-7H2/t9-,10+/m1/s1.
What are the key properties of (4S,9aR)-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile?
(4S,9aR)-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile has a molecular weight of 162.24 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-4,6,7,8,9,9a-hexahydro-3H-quinolizine-4-carbonitrile is sourced from PubChem (CID 101243046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).