1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-propanoylpiperidin-4-yl)amino]phenyl]urea

C33H37N5O5 — CID 126737879

About 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-propanoylpiperidin-4-yl)amino]phenyl]urea

1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-propanoylpiperidin-4-yl)amino]phenyl]urea (PubChem CID 126737879) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-propanoylpiperidin-4-yl)amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-propanoylpiperidin-4-yl)amino]phenyl]urea
• PubChem CID: 126737879
• Molecular Formula: C33H37N5O5
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.28
• IUPAC Name: 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-propanoylpiperidin-4-yl)amino]phenyl]urea
• SMILES: CCC(=O)N1CCC(Nc2ccc(NC(=O)Nc3ccc(C)c(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2)CC1
• InChI: InChI=1S/C33H37N5O5/c1-5-32(39)38-16-13-24(14-17-38)35-22-8-10-23(11-9-22)36-33(40)37-25-7-6-21(2)29(18-25)43-28-12-15-34-27-20-31(42-4)30(41-3)19-26(27)28/h6-12,15,18-20,24,35H,5,13-14,16-17H2,1-4H3,(H2,36,37,40)
• InChIKey: SNJAJMHFKSTCIU-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-propanoylpiperidin-4-yl)amino]phenyl]urea?

The IUPAC name of 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-propanoylpiperidin-4-yl)amino]phenyl]urea (CID 126737879) is 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-propanoylpiperidin-4-yl)amino]phenyl]urea.

What is the SMILES notation for 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-propanoylpiperidin-4-yl)amino]phenyl]urea?

The canonical SMILES for 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-propanoylpiperidin-4-yl)amino]phenyl]urea is CCC(=O)N1CCC(Nc2ccc(NC(=O)Nc3ccc(C)c(Oc4ccnc5cc(OC)c(OC)cc45)c3)cc2)CC1.

What is the InChIKey of 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-propanoylpiperidin-4-yl)amino]phenyl]urea?

The InChIKey is SNJAJMHFKSTCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-5-32(39)38-16-13-24(14-17-38)35-22-8-10-23(11-9-22)36-33(40)37-25-7-6-21(2)29(18-25)43-28-12-15-34-27-20-31(42-4)30(41-3)19-26(27)28/h6-12,15,18-20,24,35H,5,13-14,16-17H2,1-4H3,(H2,36,37,40).

What are the key properties of 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-propanoylpiperidin-4-yl)amino]phenyl]urea?

1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-propanoylpiperidin-4-yl)amino]phenyl]urea has a molecular weight of 583.69 g/mol, XLogP of 6.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6,7-dimethoxyquinolin-4-yl)oxy-4-methylphenyl]-3-[4-[(1-propanoylpiperidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 126737879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).