(4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C10H18N4 — CID 58075238

IUPAC(4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCN1CC[C@H]2C[C@H](N=[N+]=[N-])CC[C@@H]2C1
InChIInChI=1S/C10H18N4/c1-14-5-4-8-6-10(12-13-11)3-2-9(8)7-14/h8-10H,2-7H2,1H3/t8-,9+,10+/m0/s1
InChIKeyZEIKEUWVUHYOQC-IVZWLZJFSA-N
MW194.28 g/mol
LogP2.42
Rot. Bonds1

About (4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

(4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 58075238) has the molecular formula C10H18N4 and a molecular weight of 194.28 g/mol. Its IUPAC name is (4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name(4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID58075238
Molecular FormulaC10H18N4
Molecular Weight194.28 g/mol
Exact Mass194.15
IUPAC Name(4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCN1CC[C@H]2C[C@H](N=[N+]=[N-])CC[C@@H]2C1
InChIInChI=1S/C10H18N4/c1-14-5-4-8-6-10(12-13-11)3-2-9(8)7-14/h8-10H,2-7H2,1H3/t8-,9+,10+/m0/s1
InChIKeyZEIKEUWVUHYOQC-IVZWLZJFSA-N
XLogP2.42
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.42
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 (4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of (4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 58075238) is (4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for (4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for (4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is CN1CC[C@H]2C[C@H](N=[N+]=[N-])CC[C@@H]2C1.
What is the InChIKey of (4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is ZEIKEUWVUHYOQC-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H18N4/c1-14-5-4-8-6-10(12-13-11)3-2-9(8)7-14/h8-10H,2-7H2,1H3/t8-,9+,10+/m0/s1.
What are the key properties of (4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
(4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 194.28 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 58075238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).