3-[(7-chloroquinolin-4-yl)amino]propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

C28H26ClN3O4 — CID 71764581

About 3-[(7-chloroquinolin-4-yl)amino]propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

3-[(7-chloroquinolin-4-yl)amino]propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 71764581) has the molecular formula C28H26ClN3O4 and a molecular weight of 503.99 g/mol. Its IUPAC name is 3-[(7-chloroquinolin-4-yl)amino]propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

• Compound Name: 3-[(7-chloroquinolin-4-yl)amino]propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
• PubChem CID: 71764581
• Molecular Formula: C28H26ClN3O4
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.16
• IUPAC Name: 3-[(7-chloroquinolin-4-yl)amino]propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
• SMILES: O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)OCCCNc1ccnc2cc(Cl)ccc12)c1ccccc1
• InChI: InChI=1S/C28H26ClN3O4/c29-21-12-13-22-23(14-16-31-24(22)18-21)30-15-7-17-36-28(35)26(33)25(19-8-3-1-4-9-19)32-27(34)20-10-5-2-6-11-20/h1-6,8-14,16,18,25-26,33H,7,15,17H2,(H,30,31)(H,32,34)/t25-,26+/m0/s1
• InChIKey: FLNRLXKRYFJZJQ-IZZNHLLZSA-N
• XLogP: 4.77
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloroquinolin-4-yl)amino]propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The IUPAC name of 3-[(7-chloroquinolin-4-yl)amino]propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (CID 71764581) is 3-[(7-chloroquinolin-4-yl)amino]propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

What is the SMILES notation for 3-[(7-chloroquinolin-4-yl)amino]propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The canonical SMILES for 3-[(7-chloroquinolin-4-yl)amino]propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)OCCCNc1ccnc2cc(Cl)ccc12)c1ccccc1.

What is the InChIKey of 3-[(7-chloroquinolin-4-yl)amino]propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

The InChIKey is FLNRLXKRYFJZJQ-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H26ClN3O4/c29-21-12-13-22-23(14-16-31-24(22)18-21)30-15-7-17-36-28(35)26(33)25(19-8-3-1-4-9-19)32-27(34)20-10-5-2-6-11-20/h1-6,8-14,16,18,25-26,33H,7,15,17H2,(H,30,31)(H,32,34)/t25-,26+/m0/s1.

What are the key properties of 3-[(7-chloroquinolin-4-yl)amino]propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?

3-[(7-chloroquinolin-4-yl)amino]propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 503.99 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7-chloroquinolin-4-yl)amino]propyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 71764581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).