methyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H28N2O6 — CID 2810784

About methyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2810784) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is methyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2810784
• Molecular Formula: C29H28N2O6
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.19
• IUPAC Name: methyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C29H28N2O6/c1-17-24(29(35)36-2)25(26-22(30-17)9-5-10-23(26)32)18-11-13-19(14-12-18)37-16-6-15-31-27(33)20-7-3-4-8-21(20)28(31)34/h3-4,7-8,11-14,25,30H,5-6,9-10,15-16H2,1-2H3
• InChIKey: IHZQNINFKDBSIC-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of methyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2810784) is methyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for methyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for methyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of methyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is IHZQNINFKDBSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-17-24(29(35)36-2)25(26-22(30-17)9-5-10-23(26)32)18-11-13-19(14-12-18)37-16-6-15-31-27(33)20-7-3-4-8-21(20)28(31)34/h3-4,7-8,11-14,25,30H,5-6,9-10,15-16H2,1-2H3.

What are the key properties of methyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

methyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2810784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).