1-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-phenylurea

C₃₁H₃₄N₄O₄ — CID 166450521

About 1-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-phenylurea

1-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-phenylurea (PubChem CID 166450521) has the molecular formula C₃₁H₃₄N₄O₄ and a molecular weight of 526.64 g/mol. Its IUPAC name is 1-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-phenylurea
• PubChem CID: 166450521
• Molecular Formula: C₃₁H₃₄N₄O₄
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.26
• IUPAC Name: 1-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-phenylurea
• SMILES: COc1cc2cc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)c(C)nc2cc1OCCN1CCCCC1
• InChI: InChI=1S/C31H34N4O4/c1-22-28(39-26-13-11-25(12-14-26)34-31(36)33-24-9-5-3-6-10-24)19-23-20-29(37-2)30(21-27(23)32-22)38-18-17-35-15-7-4-8-16-35/h3,5-6,9-14,19-21H,4,7-8,15-18H2,1-2H3,(H2,33,34,36)
• InChIKey: YOGXFVAJZQGEMK-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-phenylurea?

The IUPAC name of 1-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-phenylurea (CID 166450521) is 1-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-phenylurea.

What is the SMILES notation for 1-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-phenylurea?

The canonical SMILES for 1-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-phenylurea is COc1cc2cc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)c(C)nc2cc1OCCN1CCCCC1.

What is the InChIKey of 1-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-phenylurea?

The InChIKey is YOGXFVAJZQGEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-22-28(39-26-13-11-25(12-14-26)34-31(36)33-24-9-5-3-6-10-24)19-23-20-29(37-2)30(21-27(23)32-22)38-18-17-35-15-7-4-8-16-35/h3,5-6,9-14,19-21H,4,7-8,15-18H2,1-2H3,(H2,33,34,36).

What are the key properties of 1-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-phenylurea?

1-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-phenylurea has a molecular weight of 526.64 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-phenylurea is sourced from PubChem (CID 166450521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166450521 — identifiers, structure, computed properties (public domain)

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