[9-[4-[(3-fluorophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid

C30H40FN3O7 — CID 67498270

About [9-[4-[(3-fluorophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid

[9-[4-[(3-fluorophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid (PubChem CID 67498270) has the molecular formula C30H40FN3O7 and a molecular weight of 573.66 g/mol. Its IUPAC name is [9-[4-[(3-fluorophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid.

Molecular Properties

• Compound Name: [9-[4-[(3-fluorophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid
• PubChem CID: 67498270
• Molecular Formula: C30H40FN3O7
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.29
• IUPAC Name: [9-[4-[(3-fluorophenyl)methylamino]butyl]-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)N2CCCCNCc1cccc(F)c1.O=C(O)C(=O)O
• InChI: InChI=1S/C28H38FN3O3.C2H2O4/c1-20-11-12-27(35-2)26(15-20)32(28(33)34)25-17-23-9-6-10-24(18-25)31(23)14-4-3-13-30-19-21-7-5-8-22(29)16-21;3-1(4)2(5)6/h5,7-8,11-12,15-16,23-25,30H,3-4,6,9-10,13-14,17-19H2,1-2H3,(H,33,34);(H,3,4)(H,5,6)
• InChIKey: YOQLMXJGTNYALD-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 139.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	4.74
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-[4-[(3-fluorophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid?

The IUPAC name of [9-[4-[(3-fluorophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid (CID 67498270) is [9-[4-[(3-fluorophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid.

What is the SMILES notation for [9-[4-[(3-fluorophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid?

The canonical SMILES for [9-[4-[(3-fluorophenyl)methylamino]butyl]-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)N2CCCCNCc1cccc(F)c1.O=C(O)C(=O)O.

What is the InChIKey of [9-[4-[(3-fluorophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid?

The InChIKey is YOQLMXJGTNYALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O3.C2H2O4/c1-20-11-12-27(35-2)26(15-20)32(28(33)34)25-17-23-9-6-10-24(18-25)31(23)14-4-3-13-30-19-21-7-5-8-22(29)16-21;3-1(4)2(5)6/h5,7-8,11-12,15-16,23-25,30H,3-4,6,9-10,13-14,17-19H2,1-2H3,(H,33,34);(H,3,4)(H,5,6).

What are the key properties of [9-[4-[(3-fluorophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid?

[9-[4-[(3-fluorophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid has a molecular weight of 573.66 g/mol, XLogP of 4.74, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[(3-fluorophenyl)methylamino]butyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid;oxalic acid is sourced from PubChem (CID 67498270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).