(4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C12H22N4 — CID 102727800

IUPAC(4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILES[N-]=[N+]=NCCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H22N4/c13-15-14-8-4-10-16-9-3-6-11-5-1-2-7-12(11)16/h11-12H,1-10H2/t11-,12-/m1/s1
InChIKeySCDCVZITQKUNCV-VXGBXAGGSA-N
MW222.34 g/mol
LogP3.34
Rot. Bonds4

About (4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 102727800) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is (4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID102727800
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name(4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILES[N-]=[N+]=NCCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H22N4/c13-15-14-8-4-10-16-9-3-6-11-5-1-2-7-12(11)16/h11-12H,1-10H2/t11-,12-/m1/s1
InChIKeySCDCVZITQKUNCV-VXGBXAGGSA-N
XLogP3.34
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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

Launch Full Analysis

Related Compounds

6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol
CID 102729068
7-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)heptan-1-amine
CID 43628297
5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol
CID 102729051
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propan-1-ol
CID 65319985
1-pent-4-ynyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 115872657
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-propylpropan-1-amine
CID 55070651
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine
CID 102728574
5-(2-cyclopentylpyrrolidin-1-yl)-N-methylpentan-1-amine
CID 55073555
1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82749789
1-[2-(2-cyclopentylpyrrolidin-1-yl)ethyl]cyclobutan-1-amine
CID 79842524
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one
CID 106801610
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]propan-1-amine
CID 61387310

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 102727800) is (4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is [N-]=[N+]=NCCCN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is SCDCVZITQKUNCV-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H22N4/c13-15-14-8-4-10-16-9-3-6-11-5-1-2-7-12(11)16/h11-12H,1-10H2/t11-,12-/m1/s1.
What are the key properties of (4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 222.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-(3-azidopropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 102727800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).