3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one

C29H25N3O4 — CID 54693968

About 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one

3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 54693968) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

• Compound Name: 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
• PubChem CID: 54693968
• Molecular Formula: C29H25N3O4
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.18
• IUPAC Name: 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
• SMILES: Cn1c(=O)c(C(=O)C[C@@H](Nc2cccc3cccc(N)c23)c2ccccc2O)c(O)c2ccccc21
• InChI: InChI=1S/C29H25N3O4/c1-32-23-14-4-2-11-19(23)28(35)27(29(32)36)25(34)16-22(18-10-3-5-15-24(18)33)31-21-13-7-9-17-8-6-12-20(30)26(17)21/h2-15,22,31,33,35H,16,30H2,1H3/t22-/m1/s1
• InChIKey: MTURLDRKWRTILP-JOCHJYFZSA-N
• XLogP: 5.11
• TPSA: 117.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?

The IUPAC name of 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one (CID 54693968) is 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one.

What is the SMILES notation for 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?

The canonical SMILES for 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one is Cn1c(=O)c(C(=O)C[C@@H](Nc2cccc3cccc(N)c23)c2ccccc2O)c(O)c2ccccc21.

What is the InChIKey of 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?

The InChIKey is MTURLDRKWRTILP-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-32-23-14-4-2-11-19(23)28(35)27(29(32)36)25(34)16-22(18-10-3-5-15-24(18)33)31-21-13-7-9-17-8-6-12-20(30)26(17)21/h2-15,22,31,33,35H,16,30H2,1H3/t22-/m1/s1.

What are the key properties of 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?

3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 479.54 g/mol, XLogP of 5.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 54693968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).