[(2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride

C27H43Cl3N4O6 — CID 141233361

About [(2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride

[(2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride (PubChem CID 141233361) has the molecular formula C27H43Cl3N4O6 and a molecular weight of 626.02 g/mol. Its IUPAC name is [(2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride.

Molecular Properties

• Compound Name: [(2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride
• PubChem CID: 141233361
• Molecular Formula: C27H43Cl3N4O6
• Molecular Weight: 626.02 g/mol
• Exact Mass: 624.22
• IUPAC Name: [(2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride
• SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)O[C@@H]2[C@H](O)C3CCN2CC3)C[C@@H]1OC.Cl.Cl
• InChI: InChI=1S/C27H41ClN4O6.2ClH/c1-36-22-15-20(29)19(28)14-18(22)26(35)30-21-9-11-31(16-23(21)37-2)10-5-3-4-6-24(33)38-27-25(34)17-7-12-32(27)13-8-17;;/h14-15,17,21,23,25,27,34H,3-13,16,29H2,1-2H3,(H,30,35);2*1H/t21-,23+,25-,27-;;/m1../s1
• InChIKey: NQJYMJOIAVIDRH-JIKZDCJVSA-N
• XLogP: 3.11
• TPSA: 126.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.02
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [(2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride?

The IUPAC name of [(2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride (CID 141233361) is [(2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride.

What is the SMILES notation for [(2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride?

The canonical SMILES for [(2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)O[C@@H]2[C@H](O)C3CCN2CC3)C[C@@H]1OC.Cl.Cl.

What is the InChIKey of [(2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride?

The InChIKey is NQJYMJOIAVIDRH-JIKZDCJVSA-N. The full InChI is InChI=1S/C27H41ClN4O6.2ClH/c1-36-22-15-20(29)19(28)14-18(22)26(35)30-21-9-11-31(16-23(21)37-2)10-5-3-4-6-24(33)38-27-25(34)17-7-12-32(27)13-8-17;;/h14-15,17,21,23,25,27,34H,3-13,16,29H2,1-2H3,(H,30,35);2*1H/t21-,23+,25-,27-;;/m1../s1.

What are the key properties of [(2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride?

[(2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride has a molecular weight of 626.02 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride is sourced from PubChem (CID 141233361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).