1-(2,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]imidazole-4-carboxamide

C34H33Cl2FN6O4 — CID 134139014

About 1-(2,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]imidazole-4-carboxamide

1-(2,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]imidazole-4-carboxamide (PubChem CID 134139014) has the molecular formula C34H33Cl2FN6O4 and a molecular weight of 679.58 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]imidazole-4-carboxamide
• PubChem CID: 134139014
• Molecular Formula: C34H33Cl2FN6O4
• Molecular Weight: 679.58 g/mol
• Exact Mass: 678.19
• IUPAC Name: 1-(2,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]imidazole-4-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(Cl)cc5Cl)cn4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C34H33Cl2FN6O4/c1-41-11-13-42(14-12-41)10-3-15-46-33-19-27-24(18-32(33)45-2)30(8-9-38-27)47-31-7-5-23(17-26(31)37)40-34(44)28-20-43(21-39-28)29-6-4-22(35)16-25(29)36/h4-9,16-21H,3,10-15H2,1-2H3,(H,40,44)
• InChIKey: PUNPASCXQCFNNS-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 93.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.58
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]imidazole-4-carboxamide?

The IUPAC name of 1-(2,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]imidazole-4-carboxamide (CID 134139014) is 1-(2,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]imidazole-4-carboxamide.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]imidazole-4-carboxamide?

The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]imidazole-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(Cl)cc5Cl)cn4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.

What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]imidazole-4-carboxamide?

The InChIKey is PUNPASCXQCFNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2FN6O4/c1-41-11-13-42(14-12-41)10-3-15-46-33-19-27-24(18-32(33)45-2)30(8-9-38-27)47-31-7-5-23(17-26(31)37)40-34(44)28-20-43(21-39-28)29-6-4-22(35)16-25(29)36/h4-9,16-21H,3,10-15H2,1-2H3,(H,40,44).

What are the key properties of 1-(2,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]imidazole-4-carboxamide?

1-(2,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]imidazole-4-carboxamide has a molecular weight of 679.58 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]imidazole-4-carboxamide is sourced from PubChem (CID 134139014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).