4-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]butanoic acid

C31H34ClN3O5 — CID 21092987

About 4-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]butanoic acid

4-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]butanoic acid (PubChem CID 21092987) has the molecular formula C31H34ClN3O5 and a molecular weight of 564.08 g/mol. Its IUPAC name is 4-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]butanoic acid
• PubChem CID: 21092987
• Molecular Formula: C31H34ClN3O5
• Molecular Weight: 564.08 g/mol
• Exact Mass: 563.22
• IUPAC Name: 4-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]butanoic acid
• SMILES: CC(=O)N(c1ccc(Cl)cc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(N(C)C)cc2)c2cc(OCCCC(=O)O)ccc21
• InChI: InChI=1S/C31H34ClN3O5/c1-20-18-28(35(21(2)36)25-13-9-23(32)10-14-25)27-16-15-26(40-17-5-6-30(37)38)19-29(27)34(20)31(39)22-7-11-24(12-8-22)33(3)4/h7-16,19-20,28H,5-6,17-18H2,1-4H3,(H,37,38)/t20-,28+/m1/s1
• InChIKey: JLVRNXJTOXRKCF-NGOKVRLYSA-N
• XLogP: 6.18
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.08
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]butanoic acid?

The IUPAC name of 4-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]butanoic acid (CID 21092987) is 4-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]butanoic acid.

What is the SMILES notation for 4-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]butanoic acid?

The canonical SMILES for 4-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]butanoic acid is CC(=O)N(c1ccc(Cl)cc1)[C@H]1C[C@@H](C)N(C(=O)c2ccc(N(C)C)cc2)c2cc(OCCCC(=O)O)ccc21.

What is the InChIKey of 4-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]butanoic acid?

The InChIKey is JLVRNXJTOXRKCF-NGOKVRLYSA-N. The full InChI is InChI=1S/C31H34ClN3O5/c1-20-18-28(35(21(2)36)25-13-9-23(32)10-14-25)27-16-15-26(40-17-5-6-30(37)38)19-29(27)34(20)31(39)22-7-11-24(12-8-22)33(3)4/h7-16,19-20,28H,5-6,17-18H2,1-4H3,(H,37,38)/t20-,28+/m1/s1.

What are the key properties of 4-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]butanoic acid?

4-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]butanoic acid has a molecular weight of 564.08 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4S)-4-(N-acetyl-4-chloroanilino)-1-[4-(dimethylamino)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-7-yl]oxy]butanoic acid is sourced from PubChem (CID 21092987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).