[4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride

C26H36ClN3O5S — CID 159489901

About [4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride

[4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride (PubChem CID 159489901) has the molecular formula C26H36ClN3O5S and a molecular weight of 538.11 g/mol. Its IUPAC name is [4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride
• PubChem CID: 159489901
• Molecular Formula: C26H36ClN3O5S
• Molecular Weight: 538.11 g/mol
• Exact Mass: 537.21
• IUPAC Name: [4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride
• SMILES: CCOc1ccc(N2C[C@H]3CN(C(=O)Oc4ccc(S(=O)(=O)CCN)cc4)C[C@@H]2C(C)(C)C3)cc1.Cl
• InChI: InChI=1S/C26H35N3O5S.ClH/c1-4-33-21-7-5-20(6-8-21)29-17-19-15-26(2,3)24(29)18-28(16-19)25(30)34-22-9-11-23(12-10-22)35(31,32)14-13-27;/h5-12,19,24H,4,13-18,27H2,1-3H3;1H/t19-,24-;/m1./s1
• InChIKey: UYTPFNLWMWBMOY-VJTNNGHGSA-N
• XLogP: 3.98
• TPSA: 102.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.11
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride?

The IUPAC name of [4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride (CID 159489901) is [4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride.

What is the SMILES notation for [4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride?

The canonical SMILES for [4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride is CCOc1ccc(N2C[C@H]3CN(C(=O)Oc4ccc(S(=O)(=O)CCN)cc4)C[C@@H]2C(C)(C)C3)cc1.Cl.

What is the InChIKey of [4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride?

The InChIKey is UYTPFNLWMWBMOY-VJTNNGHGSA-N. The full InChI is InChI=1S/C26H35N3O5S.ClH/c1-4-33-21-7-5-20(6-8-21)29-17-19-15-26(2,3)24(29)18-28(16-19)25(30)34-22-9-11-23(12-10-22)35(31,32)14-13-27;/h5-12,19,24H,4,13-18,27H2,1-3H3;1H/t19-,24-;/m1./s1.

What are the key properties of [4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride?

[4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride has a molecular weight of 538.11 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-aminoethylsulfonyl)phenyl] (1S,5S)-6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate;hydrochloride is sourced from PubChem (CID 159489901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).