[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate

C35H36FN5O6 — CID 142610239

About [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate

[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate (PubChem CID 142610239) has the molecular formula C35H36FN5O6 and a molecular weight of 641.70 g/mol. Its IUPAC name is [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate
• PubChem CID: 142610239
• Molecular Formula: C35H36FN5O6
• Molecular Weight: 641.70 g/mol
• Exact Mass: 641.26
• IUPAC Name: [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OC(=O)N1CCN(C)CC1(C)C
• InChI: InChI=1S/C35H36FN5O6/c1-34(2)21-40(3)17-18-41(34)33(44)47-30-20-27-26(19-29(30)45-4)28(13-16-37-27)46-25-11-9-24(10-12-25)39-32(43)35(14-15-35)31(42)38-23-7-5-22(36)6-8-23/h5-13,16,19-20H,14-15,17-18,21H2,1-4H3,(H,38,42)(H,39,43)
• InChIKey: SWCJTIQYGVPLKY-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.70
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate?

The IUPAC name of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate (CID 142610239) is [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate.

What is the SMILES notation for [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate?

The canonical SMILES for [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OC(=O)N1CCN(C)CC1(C)C.

What is the InChIKey of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate?

The InChIKey is SWCJTIQYGVPLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O6/c1-34(2)21-40(3)17-18-41(34)33(44)47-30-20-27-26(19-29(30)45-4)28(13-16-37-27)46-25-11-9-24(10-12-25)39-32(43)35(14-15-35)31(42)38-23-7-5-22(36)6-8-23/h5-13,16,19-20H,14-15,17-18,21H2,1-4H3,(H,38,42)(H,39,43).

What are the key properties of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate?

[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate has a molecular weight of 641.70 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate is sourced from PubChem (CID 142610239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).