1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxylic acid;(2S,4R)-1-acetyl-2-methyl-4-(4-morpholin-4-ylphenoxy)-3,4-dihydro-2H-quinoline-6-carboxylic acid

C46H53N5O9 — CID 159122700

About 1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxylic acid;(2S,4R)-1-acetyl-2-methyl-4-(4-morpholin-4-ylphenoxy)-3,4-dihydro-2H-quinoline-6-carboxylic acid

1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxylic acid;(2S,4R)-1-acetyl-2-methyl-4-(4-morpholin-4-ylphenoxy)-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 159122700) has the molecular formula C46H53N5O9 and a molecular weight of 819.96 g/mol. Its IUPAC name is 1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxylic acid;(2S,4R)-1-acetyl-2-methyl-4-(4-morpholin-4-ylphenoxy)-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxylic acid;(2S,4R)-1-acetyl-2-methyl-4-(4-morpholin-4-ylphenoxy)-3,4-dihydro-2H-quinoline-6-carboxylic acid
• PubChem CID: 159122700
• Molecular Formula: C46H53N5O9
• Molecular Weight: 819.96 g/mol
• Exact Mass: 819.38
• IUPAC Name: 1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxylic acid;(2S,4R)-1-acetyl-2-methyl-4-(4-morpholin-4-ylphenoxy)-3,4-dihydro-2H-quinoline-6-carboxylic acid
• SMILES: CC(=O)N1c2ccc(C(=O)O)cc2C(Nc2ccc(N3CCOCC3)cc2)CC1C.CC(=O)N1c2ccc(C(=O)O)cc2[C@H](Oc2ccc(N3CCOCC3)cc2)C[C@@H]1C
• InChI: InChI=1S/C23H27N3O4.C23H26N2O5/c1-15-13-21(20-14-17(23(28)29)3-8-22(20)26(15)16(2)27)24-18-4-6-19(7-5-18)25-9-11-30-12-10-25;1-15-13-22(20-14-17(23(27)28)3-8-21(20)25(15)16(2)26)30-19-6-4-18(5-7-19)24-9-11-29-12-10-24/h3-8,14-15,21,24H,9-13H2,1-2H3,(H,28,29);3-8,14-15,22H,9-13H2,1-2H3,(H,27,28)/t;15-,22+/m.0/s1
• InChIKey: KFWXGUJCAHZJTL-UQNUPMIFSA-N
• XLogP: 7.01
• TPSA: 161.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.96
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxylic acid;(2S,4R)-1-acetyl-2-methyl-4-(4-morpholin-4-ylphenoxy)-3,4-dihydro-2H-quinoline-6-carboxylic acid?

The IUPAC name of 1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxylic acid;(2S,4R)-1-acetyl-2-methyl-4-(4-morpholin-4-ylphenoxy)-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 159122700) is 1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxylic acid;(2S,4R)-1-acetyl-2-methyl-4-(4-morpholin-4-ylphenoxy)-3,4-dihydro-2H-quinoline-6-carboxylic acid.

What is the SMILES notation for 1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxylic acid;(2S,4R)-1-acetyl-2-methyl-4-(4-morpholin-4-ylphenoxy)-3,4-dihydro-2H-quinoline-6-carboxylic acid?

The canonical SMILES for 1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxylic acid;(2S,4R)-1-acetyl-2-methyl-4-(4-morpholin-4-ylphenoxy)-3,4-dihydro-2H-quinoline-6-carboxylic acid is CC(=O)N1c2ccc(C(=O)O)cc2C(Nc2ccc(N3CCOCC3)cc2)CC1C.CC(=O)N1c2ccc(C(=O)O)cc2[C@H](Oc2ccc(N3CCOCC3)cc2)C[C@@H]1C.

What is the InChIKey of 1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxylic acid;(2S,4R)-1-acetyl-2-methyl-4-(4-morpholin-4-ylphenoxy)-3,4-dihydro-2H-quinoline-6-carboxylic acid?

The InChIKey is KFWXGUJCAHZJTL-UQNUPMIFSA-N. The full InChI is InChI=1S/C23H27N3O4.C23H26N2O5/c1-15-13-21(20-14-17(23(28)29)3-8-22(20)26(15)16(2)27)24-18-4-6-19(7-5-18)25-9-11-30-12-10-25;1-15-13-22(20-14-17(23(27)28)3-8-21(20)25(15)16(2)26)30-19-6-4-18(5-7-19)24-9-11-29-12-10-24/h3-8,14-15,21,24H,9-13H2,1-2H3,(H,28,29);3-8,14-15,22H,9-13H2,1-2H3,(H,27,28)/t;15-,22+/m.0/s1.

What are the key properties of 1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxylic acid;(2S,4R)-1-acetyl-2-methyl-4-(4-morpholin-4-ylphenoxy)-3,4-dihydro-2H-quinoline-6-carboxylic acid?

1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxylic acid;(2S,4R)-1-acetyl-2-methyl-4-(4-morpholin-4-ylphenoxy)-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 819.96 g/mol, XLogP of 7.01, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxylic acid;(2S,4R)-1-acetyl-2-methyl-4-(4-morpholin-4-ylphenoxy)-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 159122700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).