4-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamoyl]benzoate

C24H28ClN4O6- — CID 24781263

About 4-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamoyl]benzoate

4-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamoyl]benzoate (PubChem CID 24781263) has the molecular formula C24H28ClN4O6- and a molecular weight of 503.96 g/mol. Its IUPAC name is 4-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamoyl]benzoate.

Molecular Properties

• Compound Name: 4-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamoyl]benzoate
• PubChem CID: 24781263
• Molecular Formula: C24H28ClN4O6-
• Molecular Weight: 503.96 g/mol
• Exact Mass: 503.17
• IUPAC Name: 4-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamoyl]benzoate
• SMILES: COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCNC(=O)c2ccc(C(=O)[O-])cc2)C[C@@H]1OC
• InChI: InChI=1S/C24H29ClN4O6/c1-34-20-12-18(26)17(25)11-16(20)23(31)28-19-7-9-29(13-21(19)35-2)10-8-27-22(30)14-3-5-15(6-4-14)24(32)33/h3-6,11-12,19,21H,7-10,13,26H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/p-1/t19-,21+/m1/s1
• InChIKey: OFJLGYAJXYLJHK-CTNGQTDRSA-M
• XLogP: 0.54
• TPSA: 146.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.96
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamoyl]benzoate?

The IUPAC name of 4-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamoyl]benzoate (CID 24781263) is 4-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamoyl]benzoate.

What is the SMILES notation for 4-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamoyl]benzoate?

The canonical SMILES for 4-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamoyl]benzoate is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCNC(=O)c2ccc(C(=O)[O-])cc2)C[C@@H]1OC.

What is the InChIKey of 4-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamoyl]benzoate?

The InChIKey is OFJLGYAJXYLJHK-CTNGQTDRSA-M. The full InChI is InChI=1S/C24H29ClN4O6/c1-34-20-12-18(26)17(25)11-16(20)23(31)28-19-7-9-29(13-21(19)35-2)10-8-27-22(30)14-3-5-15(6-4-14)24(32)33/h3-6,11-12,19,21H,7-10,13,26H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/p-1/t19-,21+/m1/s1.

What are the key properties of 4-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamoyl]benzoate?

4-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamoyl]benzoate has a molecular weight of 503.96 g/mol, XLogP of 0.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamoyl]benzoate is sourced from PubChem (CID 24781263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).