2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate;sulfuric acid

C25H28ClN3O9S — CID 118035223

About 2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate;sulfuric acid

2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate;sulfuric acid (PubChem CID 118035223) has the molecular formula C25H28ClN3O9S and a molecular weight of 582.03 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate;sulfuric acid.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate;sulfuric acid
• PubChem CID: 118035223
• Molecular Formula: C25H28ClN3O9S
• Molecular Weight: 582.03 g/mol
• Exact Mass: 581.12
• IUPAC Name: 2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate;sulfuric acid
• SMILES: O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)OCCN1CCOCC1)c1ccc(Cl)cc1.O=S(=O)(O)O
• InChI: InChI=1S/C25H26ClN3O5.H2O4S/c26-19-7-5-17(6-8-19)24(31)28-22(25(32)34-14-11-29-9-12-33-13-10-29)15-18-16-23(30)27-21-4-2-1-3-20(18)21;1-5(2,3)4/h1-8,16,22H,9-15H2,(H,27,30)(H,28,31);(H2,1,2,3,4)
• InChIKey: KMWBVRONGZYRLW-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 175.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.03
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate;sulfuric acid?

The IUPAC name of 2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate;sulfuric acid (CID 118035223) is 2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate;sulfuric acid.

What is the SMILES notation for 2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate;sulfuric acid?

The canonical SMILES for 2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate;sulfuric acid is O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)OCCN1CCOCC1)c1ccc(Cl)cc1.O=S(=O)(O)O.

What is the InChIKey of 2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate;sulfuric acid?

The InChIKey is KMWBVRONGZYRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O5.H2O4S/c26-19-7-5-17(6-8-19)24(31)28-22(25(32)34-14-11-29-9-12-33-13-10-29)15-18-16-23(30)27-21-4-2-1-3-20(18)21;1-5(2,3)4/h1-8,16,22H,9-15H2,(H,27,30)(H,28,31);(H2,1,2,3,4).

What are the key properties of 2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate;sulfuric acid?

2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate;sulfuric acid has a molecular weight of 582.03 g/mol, XLogP of 1.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate;sulfuric acid is sourced from PubChem (CID 118035223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).