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

C32H44BrN3O7 — CID 67498134

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

[9-[6-[(3-bromophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid (PubChem CID 67498134) has the molecular formula C32H44BrN3O7 and a molecular weight of 662.62 g/mol. Its IUPAC name is [9-[6-[(3-bromophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid.

Molecular Properties

• Compound Name: [9-[6-[(3-bromophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid
• PubChem CID: 67498134
• Molecular Formula: C32H44BrN3O7
• Molecular Weight: 662.62 g/mol
• Exact Mass: 661.24
• IUPAC Name: [9-[6-[(3-bromophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid
• SMILES: COc1ccc(C)cc1N(C(=O)O)C1CC2CCCC(C1)N2CCCCCCNCc1cccc(Br)c1.O=C(O)C(=O)O
• InChI: InChI=1S/C30H42BrN3O3.C2H2O4/c1-22-13-14-29(37-2)28(17-22)34(30(35)36)27-19-25-11-8-12-26(20-27)33(25)16-6-4-3-5-15-32-21-23-9-7-10-24(31)18-23;3-1(4)2(5)6/h7,9-10,13-14,17-18,25-27,32H,3-6,8,11-12,15-16,19-21H2,1-2H3,(H,35,36);(H,3,4)(H,5,6)
• InChIKey: ZXIUMTMXVSVYOO-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 139.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.62
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [9-[6-[(3-bromophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid (CID 67498134) is [9-[6-[(3-bromophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid.

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

The canonical SMILES for [9-[6-[(3-bromophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid is COc1ccc(C)cc1N(C(=O)O)C1CC2CCCC(C1)N2CCCCCCNCc1cccc(Br)c1.O=C(O)C(=O)O.

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

The InChIKey is ZXIUMTMXVSVYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42BrN3O3.C2H2O4/c1-22-13-14-29(37-2)28(17-22)34(30(35)36)27-19-25-11-8-12-26(20-27)33(25)16-6-4-3-5-15-32-21-23-9-7-10-24(31)18-23;3-1(4)2(5)6/h7,9-10,13-14,17-18,25-27,32H,3-6,8,11-12,15-16,19-21H2,1-2H3,(H,35,36);(H,3,4)(H,5,6).

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

[9-[6-[(3-bromophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid has a molecular weight of 662.62 g/mol, XLogP of 6.14, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[6-[(3-bromophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid is sourced from PubChem (CID 67498134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).