[(1R)-1-[(1S,2S,3R,4S,6S)-6-azido-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]ethyl] acetate

C26H29N5O2 — CID 70990098

About [(1R)-1-[(1S,2S,3R,4S,6S)-6-azido-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]ethyl] acetate

[(1R)-1-[(1S,2S,3R,4S,6S)-6-azido-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]ethyl] acetate (PubChem CID 70990098) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is [(1R)-1-[(1S,2S,3R,4S,6S)-6-azido-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]ethyl] acetate.

Molecular Properties

• Compound Name: [(1R)-1-[(1S,2S,3R,4S,6S)-6-azido-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]ethyl] acetate
• PubChem CID: 70990098
• Molecular Formula: C26H29N5O2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.23
• IUPAC Name: [(1R)-1-[(1S,2S,3R,4S,6S)-6-azido-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]ethyl] acetate
• SMILES: CC(=O)O[C@H](C)[C@H]1[C@@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H](C)[C@@H](C)C[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C26H29N5O2/c1-16-13-25(30-31-28)26(18(3)33-19(4)32)23(17(16)2)12-11-22-10-9-21(15-29-22)24-8-6-5-7-20(24)14-27/h5-12,15-18,23,25-26H,13H2,1-4H3/b12-11+/t16-,17+,18+,23-,25-,26-/m0/s1
• InChIKey: YBWKNDFJHUFEJY-CYVIVSBYSA-N
• XLogP: 6.17
• TPSA: 111.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S,2S,3R,4S,6S)-6-azido-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]ethyl] acetate?

The IUPAC name of [(1R)-1-[(1S,2S,3R,4S,6S)-6-azido-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]ethyl] acetate (CID 70990098) is [(1R)-1-[(1S,2S,3R,4S,6S)-6-azido-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]ethyl] acetate.

What is the SMILES notation for [(1R)-1-[(1S,2S,3R,4S,6S)-6-azido-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]ethyl] acetate?

The canonical SMILES for [(1R)-1-[(1S,2S,3R,4S,6S)-6-azido-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]ethyl] acetate is CC(=O)O[C@H](C)[C@H]1[C@@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H](C)[C@@H](C)C[C@@H]1N=[N+]=[N-].

What is the InChIKey of [(1R)-1-[(1S,2S,3R,4S,6S)-6-azido-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]ethyl] acetate?

The InChIKey is YBWKNDFJHUFEJY-CYVIVSBYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-16-13-25(30-31-28)26(18(3)33-19(4)32)23(17(16)2)12-11-22-10-9-21(15-29-22)24-8-6-5-7-20(24)14-27/h5-12,15-18,23,25-26H,13H2,1-4H3/b12-11+/t16-,17+,18+,23-,25-,26-/m0/s1.

What are the key properties of [(1R)-1-[(1S,2S,3R,4S,6S)-6-azido-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]ethyl] acetate?

[(1R)-1-[(1S,2S,3R,4S,6S)-6-azido-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]ethyl] acetate has a molecular weight of 443.55 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(1S,2S,3R,4S,6S)-6-azido-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]ethyl] acetate is sourced from PubChem (CID 70990098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).