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

C41H47FN6O6 — CID 172509860

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

tert-butyl 4-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 172509860) has the molecular formula C41H47FN6O6 and a molecular weight of 738.86 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 172509860
• Molecular Formula: C41H47FN6O6
• Molecular Weight: 738.86 g/mol
• Exact Mass: 738.35
• IUPAC Name: tert-butyl 4-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]piperazine-1-carboxylate
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C41H47FN6O6/c1-40(2,3)54-39(51)48-23-21-46(22-24-48)30-14-19-47(20-15-30)34-26-33-32(25-36(34)52-4)35(13-18-43-33)53-31-11-9-29(10-12-31)45-38(50)41(16-17-41)37(49)44-28-7-5-27(42)6-8-28/h5-13,18,25-26,30H,14-17,19-24H2,1-4H3,(H,44,49)(H,45,50)
• InChIKey: PMBSTIAEUBXWDZ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 125.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.86
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]piperazine-1-carboxylate (CID 172509860) is tert-butyl 4-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]piperazine-1-carboxylate is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1.

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

The InChIKey is PMBSTIAEUBXWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47FN6O6/c1-40(2,3)54-39(51)48-23-21-46(22-24-48)30-14-19-47(20-15-30)34-26-33-32(25-36(34)52-4)35(13-18-43-33)53-31-11-9-29(10-12-31)45-38(50)41(16-17-41)37(49)44-28-7-5-27(42)6-8-28/h5-13,18,25-26,30H,14-17,19-24H2,1-4H3,(H,44,49)(H,45,50).

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

tert-butyl 4-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 738.86 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172509860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).