4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide

C37H49ClN4O7 — CID 164531356

About 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide

4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 164531356) has the molecular formula C37H49ClN4O7 and a molecular weight of 697.27 g/mol. Its IUPAC name is 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 164531356
• Molecular Formula: C37H49ClN4O7
• Molecular Weight: 697.27 g/mol
• Exact Mass: 696.33
• IUPAC Name: 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
• SMILES: CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCN)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
• InChI: InChI=1S/C37H49ClN4O7/c1-27-25-35(41-33-10-8-32(38)9-11-33)34-26-31(7-12-36(34)42(27)28(2)43)29-3-5-30(6-4-29)37(44)40-14-16-46-18-20-48-22-24-49-23-21-47-19-17-45-15-13-39/h3-12,26-27,35,41H,13-25,39H2,1-2H3,(H,40,44)/t27-,35+/m0/s1
• InChIKey: LSSCPRJCJWBHOZ-JCVFDAPQSA-N
• XLogP: 5.08
• TPSA: 133.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.27
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide (CID 164531356) is 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide is CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCCOCCN)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C.

What is the InChIKey of 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is LSSCPRJCJWBHOZ-JCVFDAPQSA-N. The full InChI is InChI=1S/C37H49ClN4O7/c1-27-25-35(41-33-10-8-32(38)9-11-33)34-26-31(7-12-36(34)42(27)28(2)43)29-3-5-30(6-4-29)37(44)40-14-16-46-18-20-48-22-24-49-23-21-47-19-17-45-15-13-39/h3-12,26-27,35,41H,13-25,39H2,1-2H3,(H,40,44)/t27-,35+/m0/s1.

What are the key properties of 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 697.27 g/mol, XLogP of 5.08, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 164531356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).