tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate

C38H41FN4O6 — CID 172510408

About tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate

tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate (PubChem CID 172510408) has the molecular formula C38H41FN4O6 and a molecular weight of 668.77 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate
• PubChem CID: 172510408
• Molecular Formula: C38H41FN4O6
• Molecular Weight: 668.77 g/mol
• Exact Mass: 668.30
• IUPAC Name: tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C38H41FN4O6/c1-37(2,3)49-34(44)21-24-14-19-43(20-15-24)31-23-30-29(22-33(31)47-4)32(13-18-40-30)48-28-11-9-27(10-12-28)42-36(46)38(16-17-38)35(45)41-26-7-5-25(39)6-8-26/h5-13,18,22-24H,14-17,19-21H2,1-4H3,(H,41,45)(H,42,46)
• InChIKey: PWIFAMJVCHZQEK-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.77
LogP ≤ 5	7.48
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 tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate?

The IUPAC name of tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate (CID 172510408) is tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate?

The InChIKey is PWIFAMJVCHZQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN4O6/c1-37(2,3)49-34(44)21-24-14-19-43(20-15-24)31-23-30-29(22-33(31)47-4)32(13-18-40-30)48-28-11-9-27(10-12-28)42-36(46)38(16-17-38)35(45)41-26-7-5-25(39)6-8-26/h5-13,18,22-24H,14-17,19-21H2,1-4H3,(H,41,45)(H,42,46).

What are the key properties of tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate?

tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate has a molecular weight of 668.77 g/mol, XLogP of 7.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 172510408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).