[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-2-chloro-6-methoxybenzoyl)amino]-3-hydroxypiperidin-1-yl]hexanoate

C26H39ClN4O5 — CID 143080856

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-2-chloro-6-methoxybenzoyl)amino]-3-hydroxypiperidin-1-yl]hexanoate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-2-chloro-6-methoxybenzoyl)amino]-3-hydroxypiperidin-1-yl]hexanoate (PubChem CID 143080856) has the molecular formula C26H39ClN4O5 and a molecular weight of 523.07 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-2-chloro-6-methoxybenzoyl)amino]-3-hydroxypiperidin-1-yl]hexanoate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-2-chloro-6-methoxybenzoyl)amino]-3-hydroxypiperidin-1-yl]hexanoate
• PubChem CID: 143080856
• Molecular Formula: C26H39ClN4O5
• Molecular Weight: 523.07 g/mol
• Exact Mass: 522.26
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-2-chloro-6-methoxybenzoyl)amino]-3-hydroxypiperidin-1-yl]hexanoate
• SMILES: COc1cc(N)cc(Cl)c1C(=O)N[C@@H]1CCN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)C[C@@H]1O
• InChI: InChI=1S/C26H39ClN4O5/c1-35-22-14-18(28)13-19(27)25(22)26(34)29-20-8-12-30(15-21(20)32)9-4-2-3-5-24(33)36-23-16-31-10-6-17(23)7-11-31/h13-14,17,20-21,23,32H,2-12,15-16,28H2,1H3,(H,29,34)/t20-,21+,23+/m1/s1
• InChIKey: KUVZNVDVQVSWCF-GIWBLDEGSA-N
• XLogP: 2.29
• TPSA: 117.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.07
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-2-chloro-6-methoxybenzoyl)amino]-3-hydroxypiperidin-1-yl]hexanoate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-2-chloro-6-methoxybenzoyl)amino]-3-hydroxypiperidin-1-yl]hexanoate (CID 143080856) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-2-chloro-6-methoxybenzoyl)amino]-3-hydroxypiperidin-1-yl]hexanoate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-2-chloro-6-methoxybenzoyl)amino]-3-hydroxypiperidin-1-yl]hexanoate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-2-chloro-6-methoxybenzoyl)amino]-3-hydroxypiperidin-1-yl]hexanoate is COc1cc(N)cc(Cl)c1C(=O)N[C@@H]1CCN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)C[C@@H]1O.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-2-chloro-6-methoxybenzoyl)amino]-3-hydroxypiperidin-1-yl]hexanoate?

The InChIKey is KUVZNVDVQVSWCF-GIWBLDEGSA-N. The full InChI is InChI=1S/C26H39ClN4O5/c1-35-22-14-18(28)13-19(27)25(22)26(34)29-20-8-12-30(15-21(20)32)9-4-2-3-5-24(33)36-23-16-31-10-6-17(23)7-11-31/h13-14,17,20-21,23,32H,2-12,15-16,28H2,1H3,(H,29,34)/t20-,21+,23+/m1/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-2-chloro-6-methoxybenzoyl)amino]-3-hydroxypiperidin-1-yl]hexanoate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-2-chloro-6-methoxybenzoyl)amino]-3-hydroxypiperidin-1-yl]hexanoate has a molecular weight of 523.07 g/mol, XLogP of 2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-2-chloro-6-methoxybenzoyl)amino]-3-hydroxypiperidin-1-yl]hexanoate is sourced from PubChem (CID 143080856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).