3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one

C30H25N3O5 — CID 54740664

About 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one

3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 54740664) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

• Compound Name: 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
• PubChem CID: 54740664
• Molecular Formula: C30H25N3O5
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.18
• IUPAC Name: 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
• SMILES: Cn1c(=O)c(C(=O)C[C@@H](Nc2cccc3cccc(N)c23)c2ccc3c(c2)OCO3)c(O)c2ccccc21
• InChI: InChI=1S/C30H25N3O5/c1-33-23-11-3-2-8-19(23)29(35)28(30(33)36)24(34)15-22(18-12-13-25-26(14-18)38-16-37-25)32-21-10-5-7-17-6-4-9-20(31)27(17)21/h2-14,22,32,35H,15-16,31H2,1H3/t22-/m1/s1
• InChIKey: MAKHDQXFWHAQPV-JOCHJYFZSA-N
• XLogP: 5.13
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?

The IUPAC name of 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one (CID 54740664) is 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one.

What is the SMILES notation for 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?

The canonical SMILES for 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one is Cn1c(=O)c(C(=O)C[C@@H](Nc2cccc3cccc(N)c23)c2ccc3c(c2)OCO3)c(O)c2ccccc21.

What is the InChIKey of 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?

The InChIKey is MAKHDQXFWHAQPV-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H25N3O5/c1-33-23-11-3-2-8-19(23)29(35)28(30(33)36)24(34)15-22(18-12-13-25-26(14-18)38-16-37-25)32-21-10-5-7-17-6-4-9-20(31)27(17)21/h2-14,22,32,35H,15-16,31H2,1H3/t22-/m1/s1.

What are the key properties of 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one?

3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 507.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 54740664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).