6-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]hexanoic acid

C29H38N4O5 — CID 90374048

About 6-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]hexanoic acid

6-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]hexanoic acid (PubChem CID 90374048) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 6-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]hexanoic acid
• PubChem CID: 90374048
• Molecular Formula: C29H38N4O5
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.28
• IUPAC Name: 6-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]hexanoic acid
• SMILES: CC(=O)N1c2ccc(C(=O)NCCCCCC(=O)O)cc2C(Nc2ccc(N3CCOCC3)cc2)CC1C
• InChI: InChI=1S/C29H38N4O5/c1-20-18-26(31-23-8-10-24(11-9-23)32-14-16-38-17-15-32)25-19-22(7-12-27(25)33(20)21(2)34)29(37)30-13-5-3-4-6-28(35)36/h7-12,19-20,26,31H,3-6,13-18H2,1-2H3,(H,30,37)(H,35,36)
• InChIKey: DRPXSTWAPYOVOF-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]hexanoic acid (CID 90374048) is 6-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]hexanoic acid is CC(=O)N1c2ccc(C(=O)NCCCCCC(=O)O)cc2C(Nc2ccc(N3CCOCC3)cc2)CC1C.

What is the InChIKey of 6-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]hexanoic acid?

The InChIKey is DRPXSTWAPYOVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-20-18-26(31-23-8-10-24(11-9-23)32-14-16-38-17-15-32)25-19-22(7-12-27(25)33(20)21(2)34)29(37)30-13-5-3-4-6-28(35)36/h7-12,19-20,26,31H,3-6,13-18H2,1-2H3,(H,30,37)(H,35,36).

What are the key properties of 6-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]hexanoic acid?

6-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]hexanoic acid has a molecular weight of 522.65 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 90374048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).