(4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

C9H16N4 — CID 130968980

IUPAC(4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILES[N-]=[N+]=N[C@H]1CC[C@H]2CNCC[C@@H]2C1
InChIInChI=1S/C9H16N4/c10-13-12-9-2-1-8-6-11-4-3-7(8)5-9/h7-9,11H,1-6H2/t7-,8+,9+/m1/s1
InChIKeyGORPGYRWGSLVPZ-VGMNWLOBSA-N
MW180.25 g/mol
LogP2.07
Rot. Bonds1

About (4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

(4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (PubChem CID 130968980) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is (4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.

Molecular Properties

Compound Name(4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
PubChem CID130968980
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name(4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILES[N-]=[N+]=N[C@H]1CC[C@H]2CNCC[C@@H]2C1
InChIInChI=1S/C9H16N4/c10-13-12-9-2-1-8-6-11-4-3-7(8)5-9/h7-9,11H,1-6H2/t7-,8+,9+/m1/s1
InChIKeyGORPGYRWGSLVPZ-VGMNWLOBSA-N
XLogP2.07
TPSA60.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
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 (4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The IUPAC name of (4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (CID 130968980) is (4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.
What is the SMILES notation for (4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The canonical SMILES for (4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is [N-]=[N+]=N[C@H]1CC[C@H]2CNCC[C@@H]2C1.
What is the InChIKey of (4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The InChIKey is GORPGYRWGSLVPZ-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H16N4/c10-13-12-9-2-1-8-6-11-4-3-7(8)5-9/h7-9,11H,1-6H2/t7-,8+,9+/m1/s1.
What are the key properties of (4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
(4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline has a molecular weight of 180.25 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is sourced from PubChem (CID 130968980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).