7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile

C34H38N4O5 — CID 21035052

About 7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile

7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile (PubChem CID 21035052) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is 7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
• PubChem CID: 21035052
• Molecular Formula: C34H38N4O5
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.28
• IUPAC Name: 7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
• SMILES: COc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C#N)cnc2cc1OCC(O)CN1C(C)CCCC1C
• InChI: InChI=1S/C34H38N4O5/c1-22-8-7-9-23(2)38(22)20-26(39)21-42-33-17-29-28(16-32(33)41-4)34(24(18-35)19-36-29)37-25-12-14-27(15-13-25)43-31-11-6-5-10-30(31)40-3/h5-6,10-17,19,22-23,26,39H,7-9,20-21H2,1-4H3,(H,36,37)
• InChIKey: IJJYMVHCWKDWJY-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 109.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile?

The IUPAC name of 7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile (CID 21035052) is 7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile.

What is the SMILES notation for 7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile?

The canonical SMILES for 7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C#N)cnc2cc1OCC(O)CN1C(C)CCCC1C.

What is the InChIKey of 7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile?

The InChIKey is IJJYMVHCWKDWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O5/c1-22-8-7-9-23(2)38(22)20-26(39)21-42-33-17-29-28(16-32(33)41-4)34(24(18-35)19-36-29)37-25-12-14-27(15-13-25)43-31-11-6-5-10-30(31)40-3/h5-6,10-17,19,22-23,26,39H,7-9,20-21H2,1-4H3,(H,36,37).

What are the key properties of 7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile?

7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile has a molecular weight of 582.70 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile is sourced from PubChem (CID 21035052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).