1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide

C36H38ClFN6O5 — CID 122182408

About 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide

1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide (PubChem CID 122182408) has the molecular formula C36H38ClFN6O5 and a molecular weight of 689.19 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide
• PubChem CID: 122182408
• Molecular Formula: C36H38ClFN6O5
• Molecular Weight: 689.19 g/mol
• Exact Mass: 688.26
• IUPAC Name: 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccccc5Cl)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C36H38ClFN6O5/c1-23-34(42(3)36(46)44(23)29-9-6-5-8-26(29)37)35(45)40-24-10-11-31(27(38)20-24)49-30-12-13-39-28-22-33(32(47-4)21-25(28)30)48-19-7-14-43-17-15-41(2)16-18-43/h5-6,8-13,20-22H,7,14-19H2,1-4H3,(H,40,45)
• InChIKey: ISZWBTOGMFFOKI-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 103.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.19
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide?

The IUPAC name of 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide (CID 122182408) is 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide.

What is the SMILES notation for 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide?

The canonical SMILES for 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccccc5Cl)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.

What is the InChIKey of 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide?

The InChIKey is ISZWBTOGMFFOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClFN6O5/c1-23-34(42(3)36(46)44(23)29-9-6-5-8-26(29)37)35(45)40-24-10-11-31(27(38)20-24)49-30-12-13-39-28-22-33(32(47-4)21-25(28)30)48-19-7-14-43-17-15-41(2)16-18-43/h5-6,8-13,20-22H,7,14-19H2,1-4H3,(H,40,45).

What are the key properties of 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide?

1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide has a molecular weight of 689.19 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide is sourced from PubChem (CID 122182408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).