3-[(5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanoate

C23H30N2O2 — CID 6968696

About 3-[(5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanoate

3-[(5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanoate (PubChem CID 6968696) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 3-[(5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanoate.

Molecular Properties

• Compound Name: 3-[(5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanoate
• PubChem CID: 6968696
• Molecular Formula: C23H30N2O2
• Molecular Weight: 366.51 g/mol
• Exact Mass: 366.23
• IUPAC Name: 3-[(5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanoate
• SMILES: O=C([O-])CC[NH+]1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31
• InChI: InChI=1S/C23H30N2O2/c26-22(27)11-12-24-13-14-25-20-10-9-17(16-5-2-1-3-6-16)15-19(20)18-7-4-8-21(24)23(18)25/h9-10,15-16,21H,1-8,11-14H2,(H,26,27)/t21-/m1/s1
• InChIKey: OLMDOBSZEZQBDZ-OAQYLSRUSA-N
• XLogP: 2.10
• TPSA: 49.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.51
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanoate?

The IUPAC name of 3-[(5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanoate (CID 6968696) is 3-[(5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanoate.

What is the SMILES notation for 3-[(5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanoate?

The canonical SMILES for 3-[(5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanoate is O=C([O-])CC[NH+]1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31.

What is the InChIKey of 3-[(5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanoate?

The InChIKey is OLMDOBSZEZQBDZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H30N2O2/c26-22(27)11-12-24-13-14-25-20-10-9-17(16-5-2-1-3-6-16)15-19(20)18-7-4-8-21(24)23(18)25/h9-10,15-16,21H,1-8,11-14H2,(H,26,27)/t21-/m1/s1.

What are the key properties of 3-[(5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanoate?

3-[(5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanoate has a molecular weight of 366.51 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanoate is sourced from PubChem (CID 6968696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).