1-N'-[3-fluoro-4-[6-methoxy-7-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-methylcyclopropane-1,1-dicarboxamide

C31H36FN5O6 — CID 142291686

About 1-N'-[3-fluoro-4-[6-methoxy-7-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-methylcyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[6-methoxy-7-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-methylcyclopropane-1,1-dicarboxamide (PubChem CID 142291686) has the molecular formula C31H36FN5O6 and a molecular weight of 593.66 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-methoxy-7-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-methylcyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[6-methoxy-7-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-methylcyclopropane-1,1-dicarboxamide
• PubChem CID: 142291686
• Molecular Formula: C31H36FN5O6
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.26
• IUPAC Name: 1-N'-[3-fluoro-4-[6-methoxy-7-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-methylcyclopropane-1,1-dicarboxamide
• SMILES: CNC(=O)CN1CCC(COc2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)NC)CC5)cc4F)c3cc2OC)CC1
• InChI: InChI=1S/C31H36FN5O6/c1-33-28(38)17-37-12-7-19(8-13-37)18-42-27-16-23-21(15-26(27)41-3)24(6-11-35-23)43-25-5-4-20(14-22(25)32)36-30(40)31(9-10-31)29(39)34-2/h4-6,11,14-16,19H,7-10,12-13,17-18H2,1-3H3,(H,33,38)(H,34,39)(H,36,40)
• InChIKey: NDJXDHPBYKOTFG-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 131.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	3.48
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 1-N'-[3-fluoro-4-[6-methoxy-7-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-methylcyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[6-methoxy-7-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-methylcyclopropane-1,1-dicarboxamide (CID 142291686) is 1-N'-[3-fluoro-4-[6-methoxy-7-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-methylcyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[6-methoxy-7-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-methylcyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[6-methoxy-7-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-methylcyclopropane-1,1-dicarboxamide is CNC(=O)CN1CCC(COc2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)NC)CC5)cc4F)c3cc2OC)CC1.

What is the InChIKey of 1-N'-[3-fluoro-4-[6-methoxy-7-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-methylcyclopropane-1,1-dicarboxamide?

The InChIKey is NDJXDHPBYKOTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O6/c1-33-28(38)17-37-12-7-19(8-13-37)18-42-27-16-23-21(15-26(27)41-3)24(6-11-35-23)43-25-5-4-20(14-22(25)32)36-30(40)31(9-10-31)29(39)34-2/h4-6,11,14-16,19H,7-10,12-13,17-18H2,1-3H3,(H,33,38)(H,34,39)(H,36,40).

What are the key properties of 1-N'-[3-fluoro-4-[6-methoxy-7-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-methylcyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[6-methoxy-7-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-methylcyclopropane-1,1-dicarboxamide has a molecular weight of 593.66 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[6-methoxy-7-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-methylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 142291686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).