4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile

C30H31Cl2N7O6 — CID 130339916

About 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 130339916) has the molecular formula C30H31Cl2N7O6 and a molecular weight of 656.53 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
• PubChem CID: 130339916
• Molecular Formula: C30H31Cl2N7O6
• Molecular Weight: 656.53 g/mol
• Exact Mass: 655.17
• IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C(=O)CC5NC(=O)NC5=O)CC4)c(OC)cc23)c(Cl)cc1Cl
• InChI: InChI=1S/C30H31Cl2N7O6/c1-43-24-13-22(19(31)11-20(24)32)35-28-17(15-33)16-34-21-12-26(25(44-2)10-18(21)28)45-9-3-4-38-5-7-39(8-6-38)27(40)14-23-29(41)37-30(42)36-23/h10-13,16,23H,3-9,14H2,1-2H3,(H,34,35)(H2,36,37,41,42)
• InChIKey: FPOCGGHFCVUNEJ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 158.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (CID 130339916) is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile.

What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C(=O)CC5NC(=O)NC5=O)CC4)c(OC)cc23)c(Cl)cc1Cl.

What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

The InChIKey is FPOCGGHFCVUNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N7O6/c1-43-24-13-22(19(31)11-20(24)32)35-28-17(15-33)16-34-21-12-26(25(44-2)10-18(21)28)45-9-3-4-38-5-7-39(8-6-38)27(40)14-23-29(41)37-30(42)36-23/h10-13,16,23H,3-9,14H2,1-2H3,(H,34,35)(H2,36,37,41,42).

What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 656.53 g/mol, XLogP of 3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 130339916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).