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

C29H25FN4O6 — CID 176719480

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

1-N'-[4-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 176719480) has the molecular formula C29H25FN4O6 and a molecular weight of 544.54 g/mol. Its IUPAC name is 1-N'-[4-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 176719480
• Molecular Formula: C29H25FN4O6
• Molecular Weight: 544.54 g/mol
• Exact Mass: 544.18
• IUPAC Name: 1-N'-[4-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: NC(=O)c1cc2c(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3)ccnc2cc1OCCO
• InChI: InChI=1S/C29H25FN4O6/c30-17-1-3-18(4-2-17)34(28(38)29(10-11-29)27(32)37)19-5-7-20(8-6-19)40-24-9-12-33-23-16-25(39-14-13-35)22(26(31)36)15-21(23)24/h1-9,12,15-16,35H,10-11,13-14H2,(H2,31,36)(H2,32,37)
• InChIKey: UIKHGUZCIXXNQB-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 158.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.54
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-N'-[4-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 176719480) is 1-N'-[4-[6-carbamoyl-7-(2-hydroxyethoxy)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-hydroxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is NC(=O)c1cc2c(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3)ccnc2cc1OCCO.

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

The InChIKey is UIKHGUZCIXXNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O6/c30-17-1-3-18(4-2-17)34(28(38)29(10-11-29)27(32)37)19-5-7-20(8-6-19)40-24-9-12-33-23-16-25(39-14-13-35)22(26(31)36)15-21(23)24/h1-9,12,15-16,35H,10-11,13-14H2,(H2,31,36)(H2,32,37).

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

1-N'-[4-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 544.54 g/mol, XLogP of 3.57, 10 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-hydroxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 176719480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).