4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile

C29H28Cl2N4O4 — CID 5330439

About 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile (PubChem CID 5330439) has the molecular formula C29H28Cl2N4O4 and a molecular weight of 567.47 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile
• PubChem CID: 5330439
• Molecular Formula: C29H28Cl2N4O4
• Molecular Weight: 567.47 g/mol
• Exact Mass: 566.15
• IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile
• SMILES: COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCC(O)CC5)c(OC)cc4cc23)c(Cl)cc1Cl
• InChI: InChI=1S/C29H28Cl2N4O4/c1-37-26-14-25(22(30)13-23(26)31)34-29-19(15-32)16-33-24-10-18-12-28(27(38-2)11-17(18)9-21(24)29)39-8-7-35-5-3-20(36)4-6-35/h9-14,16,20,36H,3-8H2,1-2H3,(H,33,34)
• InChIKey: BZVKTCHXAVNHES-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 99.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.47
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile?

The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile (CID 5330439) is 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile.

What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile?

The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCC(O)CC5)c(OC)cc4cc23)c(Cl)cc1Cl.

What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile?

The InChIKey is BZVKTCHXAVNHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O4/c1-37-26-14-25(22(30)13-23(26)31)34-29-19(15-32)16-33-24-10-18-12-28(27(38-2)11-17(18)9-21(24)29)39-8-7-35-5-3-20(36)4-6-35/h9-14,16,20,36H,3-8H2,1-2H3,(H,33,34).

What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile?

4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile has a molecular weight of 567.47 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile is sourced from PubChem (CID 5330439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).