(2R)-1-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)-3-azidopropan-2-ol

C12H20N4O — CID 90984592

IUPAC(2R)-1-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)-3-azidopropan-2-ol
SMILES[N-]=[N+]=NC[C@H](O)CC1NCCC2CCCC=C21
InChIInChI=1S/C12H20N4O/c13-16-15-8-10(17)7-12-11-4-2-1-3-9(11)5-6-14-12/h4,9-10,12,14,17H,1-3,5-8H2/t9?,10-,12?/m1/s1
InChIKeyVVDBTBWTIDUHLO-SQLBVSGCSA-N
MW236.32 g/mol
LogP2.14
Rot. Bonds4

About (2R)-1-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)-3-azidopropan-2-ol

(2R)-1-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)-3-azidopropan-2-ol (PubChem CID 90984592) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is (2R)-1-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)-3-azidopropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)-3-azidopropan-2-ol
PubChem CID90984592
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name(2R)-1-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)-3-azidopropan-2-ol
SMILES[N-]=[N+]=NC[C@H](O)CC1NCCC2CCCC=C21
InChIInChI=1S/C12H20N4O/c13-16-15-8-10(17)7-12-11-4-2-1-3-9(11)5-6-14-12/h4,9-10,12,14,17H,1-3,5-8H2/t9?,10-,12?/m1/s1
InChIKeyVVDBTBWTIDUHLO-SQLBVSGCSA-N
XLogP2.14
TPSA81.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)-3-azidopropan-2-ol?
The IUPAC name of (2R)-1-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)-3-azidopropan-2-ol (CID 90984592) is (2R)-1-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)-3-azidopropan-2-ol.
What is the SMILES notation for (2R)-1-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)-3-azidopropan-2-ol?
The canonical SMILES for (2R)-1-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)-3-azidopropan-2-ol is [N-]=[N+]=NC[C@H](O)CC1NCCC2CCCC=C21.
What is the InChIKey of (2R)-1-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)-3-azidopropan-2-ol?
The InChIKey is VVDBTBWTIDUHLO-SQLBVSGCSA-N. The full InChI is InChI=1S/C12H20N4O/c13-16-15-8-10(17)7-12-11-4-2-1-3-9(11)5-6-14-12/h4,9-10,12,14,17H,1-3,5-8H2/t9?,10-,12?/m1/s1.
What are the key properties of (2R)-1-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)-3-azidopropan-2-ol?
(2R)-1-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)-3-azidopropan-2-ol has a molecular weight of 236.32 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)-3-azidopropan-2-ol is sourced from PubChem (CID 90984592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).