6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid

C34H36N2O8 — CID 67023990

About 6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid

6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid (PubChem CID 67023990) has the molecular formula C34H36N2O8 and a molecular weight of 600.67 g/mol. Its IUPAC name is 6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid
• PubChem CID: 67023990
• Molecular Formula: C34H36N2O8
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.25
• IUPAC Name: 6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid
• SMILES: COc1ccc2c(c1)c(=O)c1cc3c(cc1n2CCCCCC(=O)O)c(=O)c1cc(OC)ccc1n3CCCCCC(=O)O
• InChI: InChI=1S/C34H36N2O8/c1-43-21-11-13-27-23(17-21)33(41)25-19-30-26(20-29(25)35(27)15-7-3-5-9-31(37)38)34(42)24-18-22(44-2)12-14-28(24)36(30)16-8-4-6-10-32(39)40/h11-14,17-20H,3-10,15-16H2,1-2H3,(H,37,38)(H,39,40)
• InChIKey: OGTLLLRTVHVDII-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 137.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid?

The IUPAC name of 6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid (CID 67023990) is 6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid.

What is the SMILES notation for 6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid?

The canonical SMILES for 6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid is COc1ccc2c(c1)c(=O)c1cc3c(cc1n2CCCCCC(=O)O)c(=O)c1cc(OC)ccc1n3CCCCCC(=O)O.

What is the InChIKey of 6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid?

The InChIKey is OGTLLLRTVHVDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O8/c1-43-21-11-13-27-23(17-21)33(41)25-19-30-26(20-29(25)35(27)15-7-3-5-9-31(37)38)34(42)24-18-22(44-2)12-14-28(24)36(30)16-8-4-6-10-32(39)40/h11-14,17-20H,3-10,15-16H2,1-2H3,(H,37,38)(H,39,40).

What are the key properties of 6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid?

6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid has a molecular weight of 600.67 g/mol, XLogP of 5.93, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid is sourced from PubChem (CID 67023990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).