1-N-[4-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C32H32FN5O4 — CID 172509919

About 1-N-[4-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 172509919) has the molecular formula C32H32FN5O4 and a molecular weight of 569.64 g/mol. Its IUPAC name is 1-N-[4-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 172509919
• Molecular Formula: C32H32FN5O4
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.24
• IUPAC Name: 1-N-[4-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(N)CC1
• InChI: InChI=1S/C32H32FN5O4/c1-41-29-18-25-26(19-27(29)38-16-11-21(34)12-17-38)35-15-10-28(25)42-24-8-6-23(7-9-24)37-31(40)32(13-14-32)30(39)36-22-4-2-20(33)3-5-22/h2-10,15,18-19,21H,11-14,16-17,34H2,1H3,(H,36,39)(H,37,40)
• InChIKey: RPIBRTCRSXQXSR-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 118.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	5.46
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-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 172509919) is 1-N-[4-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N-[4-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(N)CC1.

What is the InChIKey of 1-N-[4-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is RPIBRTCRSXQXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O4/c1-41-29-18-25-26(19-27(29)38-16-11-21(34)12-17-38)35-15-10-28(25)42-24-8-6-23(7-9-24)37-31(40)32(13-14-32)30(39)36-22-4-2-20(33)3-5-22/h2-10,15,18-19,21H,11-14,16-17,34H2,1H3,(H,36,39)(H,37,40).

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

1-N-[4-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 569.64 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172509919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).