1-N'-[4-[6-carbamoyl-7-(2-methoxyethylamino)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C30H28FN5O5 — CID 176719487

About 1-N'-[4-[6-carbamoyl-7-(2-methoxyethylamino)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[6-carbamoyl-7-(2-methoxyethylamino)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 176719487) has the molecular formula C30H28FN5O5 and a molecular weight of 557.58 g/mol. Its IUPAC name is 1-N'-[4-[6-carbamoyl-7-(2-methoxyethylamino)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[6-carbamoyl-7-(2-methoxyethylamino)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 176719487
• Molecular Formula: C30H28FN5O5
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.21
• IUPAC Name: 1-N'-[4-[6-carbamoyl-7-(2-methoxyethylamino)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COCCNc1cc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3)c2cc1C(N)=O
• InChI: InChI=1S/C30H28FN5O5/c1-40-15-14-35-25-17-24-22(16-23(25)27(32)37)26(10-13-34-24)41-21-8-6-20(7-9-21)36(19-4-2-18(31)3-5-19)29(39)30(11-12-30)28(33)38/h2-10,13,16-17,35H,11-12,14-15H2,1H3,(H2,32,37)(H2,33,38)
• InChIKey: ZODDYCONGBYKCS-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 149.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[6-carbamoyl-7-(2-methoxyethylamino)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[6-carbamoyl-7-(2-methoxyethylamino)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 176719487) is 1-N'-[4-[6-carbamoyl-7-(2-methoxyethylamino)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[6-carbamoyl-7-(2-methoxyethylamino)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[6-carbamoyl-7-(2-methoxyethylamino)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COCCNc1cc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3)c2cc1C(N)=O.

What is the InChIKey of 1-N'-[4-[6-carbamoyl-7-(2-methoxyethylamino)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is ZODDYCONGBYKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O5/c1-40-15-14-35-25-17-24-22(16-23(25)27(32)37)26(10-13-34-24)41-21-8-6-20(7-9-21)36(19-4-2-18(31)3-5-19)29(39)30(11-12-30)28(33)38/h2-10,13,16-17,35H,11-12,14-15H2,1H3,(H2,32,37)(H2,33,38).

What are the key properties of 1-N'-[4-[6-carbamoyl-7-(2-methoxyethylamino)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[6-carbamoyl-7-(2-methoxyethylamino)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 557.58 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[6-carbamoyl-7-(2-methoxyethylamino)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 176719487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).