N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

C32H35FN4O5 — CID 167073128

About N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (PubChem CID 167073128) has the molecular formula C32H35FN4O5 and a molecular weight of 574.65 g/mol. Its IUPAC name is N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

Molecular Properties

• Compound Name: N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
• PubChem CID: 167073128
• Molecular Formula: C32H35FN4O5
• Molecular Weight: 574.65 g/mol
• Exact Mass: 574.26
• IUPAC Name: N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C(=O)NCCC4=CCCC=C4)cc3F)ccnc2cc1OCC1CCNCC1
• InChI: InChI=1S/C32H35FN4O5/c1-40-29-18-24-26(19-30(29)41-20-22-9-13-34-14-10-22)35-16-12-27(24)42-28-8-7-23(17-25(28)33)37-32(39)31(38)36-15-11-21-5-3-2-4-6-21/h3,5-8,12,16-19,22,34H,2,4,9-11,13-15,20H2,1H3,(H,36,38)(H,37,39)
• InChIKey: WVTILZZLYGXWJA-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 110.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.65
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?

The IUPAC name of N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (CID 167073128) is N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

What is the SMILES notation for N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?

The canonical SMILES for N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is COc1cc2c(Oc3ccc(NC(=O)C(=O)NCCC4=CCCC=C4)cc3F)ccnc2cc1OCC1CCNCC1.

What is the InChIKey of N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?

The InChIKey is WVTILZZLYGXWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O5/c1-40-29-18-24-26(19-30(29)41-20-22-9-13-34-14-10-22)35-16-12-27(24)42-28-8-7-23(17-25(28)33)37-32(39)31(38)36-15-11-21-5-3-2-4-6-21/h3,5-8,12,16-19,22,34H,2,4,9-11,13-15,20H2,1H3,(H,36,38)(H,37,39).

What are the key properties of N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?

N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide has a molecular weight of 574.65 g/mol, XLogP of 5.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is sourced from PubChem (CID 167073128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).