1-[6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]piperidine-2-carboxylic acid

C30H33FN4O8 — CID 11585182

About 1-[6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]piperidine-2-carboxylic acid

1-[6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]piperidine-2-carboxylic acid (PubChem CID 11585182) has the molecular formula C30H33FN4O8 and a molecular weight of 596.61 g/mol. Its IUPAC name is 1-[6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]piperidine-2-carboxylic acid
• PubChem CID: 11585182
• Molecular Formula: C30H33FN4O8
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.23
• IUPAC Name: 1-[6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]piperidine-2-carboxylic acid
• SMILES: COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCC(O)CC(O)CC(=O)N1CCCCC1C(=O)O
• InChI: InChI=1S/C30H33FN4O8/c1-16-9-19-21(34-16)6-7-24(28(19)31)43-29-20-12-25(41-2)26(13-22(20)32-15-33-29)42-14-18(37)10-17(36)11-27(38)35-8-4-3-5-23(35)30(39)40/h6-7,9,12-13,15,17-18,23,34,36-37H,3-5,8,10-11,14H2,1-2H3,(H,39,40)
• InChIKey: CMHCLZRKMTVEPP-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 167.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]piperidine-2-carboxylic acid (CID 11585182) is 1-[6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]piperidine-2-carboxylic acid is COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCC(O)CC(O)CC(=O)N1CCCCC1C(=O)O.

What is the InChIKey of 1-[6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]piperidine-2-carboxylic acid?

The InChIKey is CMHCLZRKMTVEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O8/c1-16-9-19-21(34-16)6-7-24(28(19)31)43-29-20-12-25(41-2)26(13-22(20)32-15-33-29)42-14-18(37)10-17(36)11-27(38)35-8-4-3-5-23(35)30(39)40/h6-7,9,12-13,15,17-18,23,34,36-37H,3-5,8,10-11,14H2,1-2H3,(H,39,40).

What are the key properties of 1-[6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]piperidine-2-carboxylic acid?

1-[6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]piperidine-2-carboxylic acid has a molecular weight of 596.61 g/mol, XLogP of 3.71, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 11585182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).