N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

C34H38FN5O5 — CID 68806917

About N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (PubChem CID 68806917) has the molecular formula C34H38FN5O5 and a molecular weight of 615.71 g/mol. Its IUPAC name is N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

Molecular Properties

• Compound Name: N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
• PubChem CID: 68806917
• Molecular Formula: C34H38FN5O5
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.29
• IUPAC Name: N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
• SMILES: COc1cc2c(Oc3ccc(N(CC(c4ccccc4)N(C)C)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1
• InChI: InChI=1S/C34H38FN5O5/c1-39(2)28(23-7-5-4-6-8-23)20-40(34(42)33(36)41)24-9-10-30(26(35)17-24)45-29-13-16-38-27-19-32(31(43-3)18-25(27)29)44-21-22-11-14-37-15-12-22/h4-10,13,16-19,22,28,37H,11-12,14-15,20-21H2,1-3H3,(H2,36,41)
• InChIKey: PHQQAUMJFTZRAS-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 119.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?

The IUPAC name of N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (CID 68806917) is N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

What is the SMILES notation for N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?

The canonical SMILES for N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is COc1cc2c(Oc3ccc(N(CC(c4ccccc4)N(C)C)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1.

What is the InChIKey of N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?

The InChIKey is PHQQAUMJFTZRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O5/c1-39(2)28(23-7-5-4-6-8-23)20-40(34(42)33(36)41)24-9-10-30(26(35)17-24)45-29-13-16-38-27-19-32(31(43-3)18-25(27)29)44-21-22-11-14-37-15-12-22/h4-10,13,16-19,22,28,37H,11-12,14-15,20-21H2,1-3H3,(H2,36,41).

What are the key properties of N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?

N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide has a molecular weight of 615.71 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is sourced from PubChem (CID 68806917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).