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

C37H39ClFN5O5 — CID 122182407

About 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-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-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide (PubChem CID 122182407) has the molecular formula C37H39ClFN5O5 and a molecular weight of 688.20 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-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-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide
• PubChem CID: 122182407
• Molecular Formula: C37H39ClFN5O5
• Molecular Weight: 688.20 g/mol
• Exact Mass: 687.26
• IUPAC Name: 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-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)ccnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C37H39ClFN5O5/c1-23-13-17-43(18-14-23)16-7-19-48-34-22-29-26(21-33(34)47-4)31(12-15-40-29)49-32-11-10-25(20-28(32)39)41-36(45)35-24(2)44(37(46)42(35)3)30-9-6-5-8-27(30)38/h5-6,8-12,15,20-23H,7,13-14,16-19H2,1-4H3,(H,41,45)
• InChIKey: BXZSAZNDOSKUNB-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 99.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.20
LogP ≤ 5	7.38
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-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-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-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide (CID 122182407) is 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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)ccnc2cc1OCCCN1CCC(C)CC1.

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

The InChIKey is BXZSAZNDOSKUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClFN5O5/c1-23-13-17-43(18-14-23)16-7-19-48-34-22-29-26(21-33(34)47-4)31(12-15-40-29)49-32-11-10-25(20-28(32)39)41-36(45)35-24(2)44(37(46)42(35)3)30-9-6-5-8-27(30)38/h5-6,8-12,15,20-23H,7,13-14,16-19H2,1-4H3,(H,41,45).

What are the key properties of 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-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-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide has a molecular weight of 688.20 g/mol, XLogP of 7.38, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide is sourced from PubChem (CID 122182407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).