[4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl] hypoiodite

C30H31IN2O2 — CID 58534993

About [4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl] hypoiodite

[4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl] hypoiodite (PubChem CID 58534993) has the molecular formula C30H31IN2O2 and a molecular weight of 578.49 g/mol. Its IUPAC name is [4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl] hypoiodite.

Molecular Properties

• Compound Name: [4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl] hypoiodite
• PubChem CID: 58534993
• Molecular Formula: C30H31IN2O2
• Molecular Weight: 578.49 g/mol
• Exact Mass: 578.14
• IUPAC Name: [4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl] hypoiodite
• SMILES: CCC1CN2CCC1CC2[C@@H](OCc1cccc2ccccc12)c1ccnc2ccc(OI)cc12
• InChI: InChI=1S/C30H31IN2O2/c1-2-20-18-33-15-13-22(20)16-29(33)30(26-12-14-32-28-11-10-24(35-31)17-27(26)28)34-19-23-8-5-7-21-6-3-4-9-25(21)23/h3-12,14,17,20,22,29-30H,2,13,15-16,18-19H2,1H3/t20?,22?,29?,30-/m0/s1
• InChIKey: GXOJGCXVNJGWOW-DXFDHYSVSA-N
• XLogP: 7.50
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.49
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl] hypoiodite?

The IUPAC name of [4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl] hypoiodite (CID 58534993) is [4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl] hypoiodite.

What is the SMILES notation for [4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl] hypoiodite?

The canonical SMILES for [4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl] hypoiodite is CCC1CN2CCC1CC2[C@@H](OCc1cccc2ccccc12)c1ccnc2ccc(OI)cc12.

What is the InChIKey of [4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl] hypoiodite?

The InChIKey is GXOJGCXVNJGWOW-DXFDHYSVSA-N. The full InChI is InChI=1S/C30H31IN2O2/c1-2-20-18-33-15-13-22(20)16-29(33)30(26-12-14-32-28-11-10-24(35-31)17-27(26)28)34-19-23-8-5-7-21-6-3-4-9-25(21)23/h3-12,14,17,20,22,29-30H,2,13,15-16,18-19H2,1H3/t20?,22?,29?,30-/m0/s1.

What are the key properties of [4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl] hypoiodite?

[4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl] hypoiodite has a molecular weight of 578.49 g/mol, XLogP of 7.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl] hypoiodite is sourced from PubChem (CID 58534993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).