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

C34H40N4O5 — CID 66634457

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

4-[4-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]phenyl]-2-methylbutanoic acid (PubChem CID 66634457) has the molecular formula C34H40N4O5 and a molecular weight of 584.72 g/mol. Its IUPAC name is 4-[4-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]phenyl]-2-methylbutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]phenyl]-2-methylbutanoic acid
• PubChem CID: 66634457
• Molecular Formula: C34H40N4O5
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.30
• IUPAC Name: 4-[4-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]phenyl]-2-methylbutanoic acid
• SMILES: CC(=O)N1c2ccc(C(=O)Nc3ccc(CCC(C)C(=O)O)cc3)cc2C(Nc2ccc(N3CCOCC3)cc2)CC1C
• InChI: InChI=1S/C34H40N4O5/c1-22(34(41)42)4-5-25-6-9-28(10-7-25)36-33(40)26-8-15-32-30(21-26)31(20-23(2)38(32)24(3)39)35-27-11-13-29(14-12-27)37-16-18-43-19-17-37/h6-15,21-23,31,35H,4-5,16-20H2,1-3H3,(H,36,40)(H,41,42)
• InChIKey: HYGWDIJVRIXCQH-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	5.73
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'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]phenyl]-2-methylbutanoic acid (CID 66634457) is 4-[4-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]phenyl]-2-methylbutanoic acid.

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

The canonical SMILES for 4-[4-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]phenyl]-2-methylbutanoic acid is CC(=O)N1c2ccc(C(=O)Nc3ccc(CCC(C)C(=O)O)cc3)cc2C(Nc2ccc(N3CCOCC3)cc2)CC1C.

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

The InChIKey is HYGWDIJVRIXCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O5/c1-22(34(41)42)4-5-25-6-9-28(10-7-25)36-33(40)26-8-15-32-30(21-26)31(20-23(2)38(32)24(3)39)35-27-11-13-29(14-12-27)37-16-18-43-19-17-37/h6-15,21-23,31,35H,4-5,16-20H2,1-3H3,(H,36,40)(H,41,42).

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

4-[4-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]phenyl]-2-methylbutanoic acid has a molecular weight of 584.72 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]phenyl]-2-methylbutanoic acid is sourced from PubChem (CID 66634457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).