[9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid

C30H42IN3O3 — CID 67498949

About [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid

[9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid (PubChem CID 67498949) has the molecular formula C30H42IN3O3 and a molecular weight of 619.59 g/mol. Its IUPAC name is [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid.

Molecular Properties

• Compound Name: [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid
• PubChem CID: 67498949
• Molecular Formula: C30H42IN3O3
• Molecular Weight: 619.59 g/mol
• Exact Mass: 619.23
• IUPAC Name: [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid
• SMILES: COc1ccc(C)cc1N(C(=O)O)C1CC2CCCC(C1)N2CCCCCCNCc1ccc(I)cc1
• InChI: InChI=1S/C30H42IN3O3/c1-22-10-15-29(37-2)28(18-22)34(30(35)36)27-19-25-8-7-9-26(20-27)33(25)17-6-4-3-5-16-32-21-23-11-13-24(31)14-12-23/h10-15,18,25-27,32H,3-9,16-17,19-21H2,1-2H3,(H,35,36)
• InChIKey: OWGHQVARMRNJEZ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.59
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid?

The IUPAC name of [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid (CID 67498949) is [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid.

What is the SMILES notation for [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid?

The canonical SMILES for [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid is COc1ccc(C)cc1N(C(=O)O)C1CC2CCCC(C1)N2CCCCCCNCc1ccc(I)cc1.

What is the InChIKey of [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid?

The InChIKey is OWGHQVARMRNJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42IN3O3/c1-22-10-15-29(37-2)28(18-22)34(30(35)36)27-19-25-8-7-9-26(20-27)33(25)17-6-4-3-5-16-32-21-23-11-13-24(31)14-12-23/h10-15,18,25-27,32H,3-9,16-17,19-21H2,1-2H3,(H,35,36).

What are the key properties of [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid?

[9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid has a molecular weight of 619.59 g/mol, XLogP of 6.83, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid is sourced from PubChem (CID 67498949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).