(1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide

C16H15N5O2 — CID 10357969

IUPAC(1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide
SMILESCOc1ccc2c(n1)C[C@H]1C=C(C)C[C@]2(C(=O)N=[N+]=[N-])[C@@H]1C#N
InChIInChI=1S/C16H15N5O2/c1-9-5-10-6-13-11(3-4-14(19-13)23-2)16(7-9,12(10)8-17)15(22)20-21-18/h3-5,10,12H,6-7H2,1-2H3/t10-,12-,16-/m1/s1
InChIKeyAXFPUQPWANBRCT-NSODJVPESA-N
MW309.33 g/mol
LogP2.83
Rot. Bonds2

About (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide

(1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide (PubChem CID 10357969) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide.

Molecular Properties

Compound Name(1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide
PubChem CID10357969
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name(1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide
SMILESCOc1ccc2c(n1)C[C@H]1C=C(C)C[C@]2(C(=O)N=[N+]=[N-])[C@@H]1C#N
InChIInChI=1S/C16H15N5O2/c1-9-5-10-6-13-11(3-4-14(19-13)23-2)16(7-9,12(10)8-17)15(22)20-21-18/h3-5,10,12H,6-7H2,1-2H3/t10-,12-,16-/m1/s1
InChIKeyAXFPUQPWANBRCT-NSODJVPESA-N
XLogP2.83
TPSA111.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide?
The IUPAC name of (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide (CID 10357969) is (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide.
What is the SMILES notation for (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide?
The canonical SMILES for (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide is COc1ccc2c(n1)C[C@H]1C=C(C)C[C@]2(C(=O)N=[N+]=[N-])[C@@H]1C#N.
What is the InChIKey of (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide?
The InChIKey is AXFPUQPWANBRCT-NSODJVPESA-N. The full InChI is InChI=1S/C16H15N5O2/c1-9-5-10-6-13-11(3-4-14(19-13)23-2)16(7-9,12(10)8-17)15(22)20-21-18/h3-5,10,12H,6-7H2,1-2H3/t10-,12-,16-/m1/s1.
What are the key properties of (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide?
(1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide has a molecular weight of 309.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonyl azide is sourced from PubChem (CID 10357969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).