ethyl 1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidine-4-carboxylate

C35H35FN4O6 — CID 172509939

About ethyl 1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidine-4-carboxylate

ethyl 1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidine-4-carboxylate (PubChem CID 172509939) has the molecular formula C35H35FN4O6 and a molecular weight of 626.69 g/mol. Its IUPAC name is ethyl 1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidine-4-carboxylate
• PubChem CID: 172509939
• Molecular Formula: C35H35FN4O6
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.25
• IUPAC Name: ethyl 1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3cc2OC)CC1
• InChI: InChI=1S/C35H35FN4O6/c1-3-45-32(41)22-13-18-40(19-14-22)29-21-28-27(20-31(29)44-2)30(12-17-37-28)46-26-10-8-25(9-11-26)39-34(43)35(15-16-35)33(42)38-24-6-4-23(36)5-7-24/h4-12,17,20-22H,3,13-16,18-19H2,1-2H3,(H,38,42)(H,39,43)
• InChIKey: PVVUHBSBEJHOBR-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	6.31
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 ethyl 1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidine-4-carboxylate (CID 172509939) is ethyl 1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3cc2OC)CC1.

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

The InChIKey is PVVUHBSBEJHOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O6/c1-3-45-32(41)22-13-18-40(19-14-22)29-21-28-27(20-31(29)44-2)30(12-17-37-28)46-26-10-8-25(9-11-26)39-34(43)35(15-16-35)33(42)38-24-6-4-23(36)5-7-24/h4-12,17,20-22H,3,13-16,18-19H2,1-2H3,(H,38,42)(H,39,43).

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

ethyl 1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidine-4-carboxylate has a molecular weight of 626.69 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidine-4-carboxylate is sourced from PubChem (CID 172509939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).