1-N-[4-[6-carbamoyl-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C34H34FN5O6 — CID 139350491

About 1-N-[4-[6-carbamoyl-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[6-carbamoyl-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139350491) has the molecular formula C34H34FN5O6 and a molecular weight of 627.67 g/mol. Its IUPAC name is 1-N-[4-[6-carbamoyl-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[6-carbamoyl-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 139350491
• Molecular Formula: C34H34FN5O6
• Molecular Weight: 627.67 g/mol
• Exact Mass: 627.25
• IUPAC Name: 1-N-[4-[6-carbamoyl-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: NC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C34H34FN5O6/c35-22-2-4-23(5-3-22)38-32(42)34(11-12-34)33(43)39-24-6-8-25(9-7-24)46-29-10-13-37-28-21-30(27(31(36)41)20-26(28)29)45-17-1-14-40-15-18-44-19-16-40/h2-10,13,20-21H,1,11-12,14-19H2,(H2,36,41)(H,38,42)(H,39,43)
• InChIKey: PNOIUJCDJNECJD-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 145.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[6-carbamoyl-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139350491) is 1-N-[4-[6-carbamoyl-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[6-carbamoyl-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[6-carbamoyl-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is NC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 1-N-[4-[6-carbamoyl-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is PNOIUJCDJNECJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O6/c35-22-2-4-23(5-3-22)38-32(42)34(11-12-34)33(43)39-24-6-8-25(9-7-24)46-29-10-13-37-28-21-30(27(31(36)41)20-26(28)29)45-17-1-14-40-15-18-44-19-16-40/h2-10,13,20-21H,1,11-12,14-19H2,(H2,36,41)(H,38,42)(H,39,43).

What are the key properties of 1-N-[4-[6-carbamoyl-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[6-carbamoyl-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 627.67 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[6-carbamoyl-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139350491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).