4-amino-5-chloro-2-methoxybenzoic acid;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-(4-amino-3-methoxypiperidin-1-yl)hexanoate

C54H84Cl2N8O11 — CID 159136551

About 4-amino-5-chloro-2-methoxybenzoic acid;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-(4-amino-3-methoxypiperidin-1-yl)hexanoate

4-amino-5-chloro-2-methoxybenzoic acid;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-(4-amino-3-methoxypiperidin-1-yl)hexanoate (PubChem CID 159136551) has the molecular formula C54H84Cl2N8O11 and a molecular weight of 1092.22 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxybenzoic acid;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-(4-amino-3-methoxypiperidin-1-yl)hexanoate.

Molecular Properties

• Compound Name: 4-amino-5-chloro-2-methoxybenzoic acid;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-(4-amino-3-methoxypiperidin-1-yl)hexanoate
• PubChem CID: 159136551
• Molecular Formula: C54H84Cl2N8O11
• Molecular Weight: 1092.22 g/mol
• Exact Mass: 1090.56
• IUPAC Name: 4-amino-5-chloro-2-methoxybenzoic acid;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-(4-amino-3-methoxypiperidin-1-yl)hexanoate
• SMILES: COC1CN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)CCC1N.COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)CC1OC.COc1cc(N)c(Cl)cc1C(=O)O
• InChI: InChI=1S/C27H41ClN4O5.C19H35N3O3.C8H8ClNO3/c1-35-23-15-21(29)20(28)14-19(23)27(34)30-22-9-13-31(17-25(22)36-2)10-5-3-4-6-26(33)37-24-16-32-11-7-18(24)8-12-32;1-24-18-14-21(12-8-16(18)20)9-4-2-3-5-19(23)25-17-13-22-10-6-15(17)7-11-22;1-13-7-3-6(10)5(9)2-4(7)8(11)12/h14-15,18,22,24-25H,3-13,16-17,29H2,1-2H3,(H,30,34);15-18H,2-14,20H2,1H3;2-3H,10H2,1H3,(H,11,12)/t22?,24-,25?;16?,17-,18?;/m00./s1
• InChIKey: KHOGVKLSXXMEJM-AAUYRYJKSA-N
• XLogP: 5.81
• TPSA: 246.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.22
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 4-amino-5-chloro-2-methoxybenzoic acid;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-(4-amino-3-methoxypiperidin-1-yl)hexanoate?

The IUPAC name of 4-amino-5-chloro-2-methoxybenzoic acid;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-(4-amino-3-methoxypiperidin-1-yl)hexanoate (CID 159136551) is 4-amino-5-chloro-2-methoxybenzoic acid;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-(4-amino-3-methoxypiperidin-1-yl)hexanoate.

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

The canonical SMILES for 4-amino-5-chloro-2-methoxybenzoic acid;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-(4-amino-3-methoxypiperidin-1-yl)hexanoate is COC1CN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)CCC1N.COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)CC1OC.COc1cc(N)c(Cl)cc1C(=O)O.

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

The InChIKey is KHOGVKLSXXMEJM-AAUYRYJKSA-N. The full InChI is InChI=1S/C27H41ClN4O5.C19H35N3O3.C8H8ClNO3/c1-35-23-15-21(29)20(28)14-19(23)27(34)30-22-9-13-31(17-25(22)36-2)10-5-3-4-6-26(33)37-24-16-32-11-7-18(24)8-12-32;1-24-18-14-21(12-8-16(18)20)9-4-2-3-5-19(23)25-17-13-22-10-6-15(17)7-11-22;1-13-7-3-6(10)5(9)2-4(7)8(11)12/h14-15,18,22,24-25H,3-13,16-17,29H2,1-2H3,(H,30,34);15-18H,2-14,20H2,1H3;2-3H,10H2,1H3,(H,11,12)/t22?,24-,25?;16?,17-,18?;/m00./s1.

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

4-amino-5-chloro-2-methoxybenzoic acid;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-(4-amino-3-methoxypiperidin-1-yl)hexanoate has a molecular weight of 1092.22 g/mol, XLogP of 5.81, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-chloro-2-methoxybenzoic acid;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-(4-amino-3-methoxypiperidin-1-yl)hexanoate is sourced from PubChem (CID 159136551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).