1-[4-[7-[6-(azetidin-1-yl)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea

C29H33ClN4O7 — CID 11592341

About 1-[4-[7-[6-(azetidin-1-yl)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea

1-[4-[7-[6-(azetidin-1-yl)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea (PubChem CID 11592341) has the molecular formula C29H33ClN4O7 and a molecular weight of 585.06 g/mol. Its IUPAC name is 1-[4-[7-[6-(azetidin-1-yl)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea.

Molecular Properties

• Compound Name: 1-[4-[7-[6-(azetidin-1-yl)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea
• PubChem CID: 11592341
• Molecular Formula: C29H33ClN4O7
• Molecular Weight: 585.06 g/mol
• Exact Mass: 584.20
• IUPAC Name: 1-[4-[7-[6-(azetidin-1-yl)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea
• SMILES: COc1cc2c(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)ccnc2cc1OCC(O)CC(O)CC(=O)N1CCC1
• InChI: InChI=1S/C29H33ClN4O7/c1-39-26-14-21-24(15-27(26)40-16-19(36)11-18(35)12-28(37)34-9-2-10-34)31-8-7-25(21)41-20-5-6-23(22(30)13-20)33-29(38)32-17-3-4-17/h5-8,13-15,17-19,35-36H,2-4,9-12,16H2,1H3,(H2,32,33,38)
• InChIKey: JBAVTEFEXFGTBG-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 142.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.06
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[6-(azetidin-1-yl)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea?

The IUPAC name of 1-[4-[7-[6-(azetidin-1-yl)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea (CID 11592341) is 1-[4-[7-[6-(azetidin-1-yl)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea.

What is the SMILES notation for 1-[4-[7-[6-(azetidin-1-yl)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea?

The canonical SMILES for 1-[4-[7-[6-(azetidin-1-yl)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea is COc1cc2c(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)ccnc2cc1OCC(O)CC(O)CC(=O)N1CCC1.

What is the InChIKey of 1-[4-[7-[6-(azetidin-1-yl)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea?

The InChIKey is JBAVTEFEXFGTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O7/c1-39-26-14-21-24(15-27(26)40-16-19(36)11-18(35)12-28(37)34-9-2-10-34)31-8-7-25(21)41-20-5-6-23(22(30)13-20)33-29(38)32-17-3-4-17/h5-8,13-15,17-19,35-36H,2-4,9-12,16H2,1H3,(H2,32,33,38).

What are the key properties of 1-[4-[7-[6-(azetidin-1-yl)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea?

1-[4-[7-[6-(azetidin-1-yl)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea has a molecular weight of 585.06 g/mol, XLogP of 4.09, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[6-(azetidin-1-yl)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea is sourced from PubChem (CID 11592341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).