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

C34H34FN5O6 — CID 142610263

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

[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] 2,2-dimethylpiperazine-1-carboxylate (PubChem CID 142610263) has the molecular formula C34H34FN5O6 and a molecular weight of 627.67 g/mol. Its IUPAC name is [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] 2,2-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] 2,2-dimethylpiperazine-1-carboxylate
• PubChem CID: 142610263
• Molecular Formula: C34H34FN5O6
• Molecular Weight: 627.67 g/mol
• Exact Mass: 627.25
• IUPAC Name: [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] 2,2-dimethylpiperazine-1-carboxylate
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC(=O)N1CCNCC1(C)C
• InChI: InChI=1S/C34H34FN5O6/c1-33(2)20-36-16-17-40(33)32(43)46-29-18-25-26(19-28(29)44-3)37-15-12-27(25)45-24-10-8-23(9-11-24)39-31(42)34(13-14-34)30(41)38-22-6-4-21(35)5-7-22/h4-12,15,18-19,36H,13-14,16-17,20H2,1-3H3,(H,38,41)(H,39,42)
• InChIKey: QMCAJBYRWMBGNS-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 131.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.67
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
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]-7-methoxyquinolin-6-yl] 2,2-dimethylpiperazine-1-carboxylate?

The IUPAC name of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] 2,2-dimethylpiperazine-1-carboxylate (CID 142610263) is [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] 2,2-dimethylpiperazine-1-carboxylate.

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

The canonical SMILES for [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] 2,2-dimethylpiperazine-1-carboxylate is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC(=O)N1CCNCC1(C)C.

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

The InChIKey is QMCAJBYRWMBGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O6/c1-33(2)20-36-16-17-40(33)32(43)46-29-18-25-26(19-28(29)44-3)37-15-12-27(25)45-24-10-8-23(9-11-24)39-31(42)34(13-14-34)30(41)38-22-6-4-21(35)5-7-22/h4-12,15,18-19,36H,13-14,16-17,20H2,1-3H3,(H,38,41)(H,39,42).

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

[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] 2,2-dimethylpiperazine-1-carboxylate has a molecular weight of 627.67 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 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]-7-methoxyquinolin-6-yl] 2,2-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 142610263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).