7-methoxy-3-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-phenyl-1H-quinolin-4-one

C32H28N4O4S — CID 91802937

About 7-methoxy-3-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-phenyl-1H-quinolin-4-one

7-methoxy-3-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-phenyl-1H-quinolin-4-one (PubChem CID 91802937) has the molecular formula C32H28N4O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 7-methoxy-3-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-phenyl-1H-quinolin-4-one.

Molecular Properties

• Compound Name: 7-methoxy-3-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-phenyl-1H-quinolin-4-one
• PubChem CID: 91802937
• Molecular Formula: C32H28N4O4S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.18
• IUPAC Name: 7-methoxy-3-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-phenyl-1H-quinolin-4-one
• SMILES: COc1ccc2c(Oc3c(-c4ccccc4)[nH]c4cc(OC)ccc4c3=O)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C32H28N4O4S/c1-18(2)33-32-36-27(17-41-32)26-16-28(22-12-10-20(38-3)14-24(22)34-26)40-31-29(19-8-6-5-7-9-19)35-25-15-21(39-4)11-13-23(25)30(31)37/h5-18H,1-4H3,(H,33,36)(H,35,37)
• InChIKey: OHQYVSLDPJVIOP-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-phenyl-1H-quinolin-4-one?

The IUPAC name of 7-methoxy-3-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-phenyl-1H-quinolin-4-one (CID 91802937) is 7-methoxy-3-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-phenyl-1H-quinolin-4-one.

What is the SMILES notation for 7-methoxy-3-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-phenyl-1H-quinolin-4-one?

The canonical SMILES for 7-methoxy-3-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-phenyl-1H-quinolin-4-one is COc1ccc2c(Oc3c(-c4ccccc4)[nH]c4cc(OC)ccc4c3=O)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of 7-methoxy-3-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-phenyl-1H-quinolin-4-one?

The InChIKey is OHQYVSLDPJVIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O4S/c1-18(2)33-32-36-27(17-41-32)26-16-28(22-12-10-20(38-3)14-24(22)34-26)40-31-29(19-8-6-5-7-9-19)35-25-15-21(39-4)11-13-23(25)30(31)37/h5-18H,1-4H3,(H,33,36)(H,35,37).

What are the key properties of 7-methoxy-3-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-phenyl-1H-quinolin-4-one?

7-methoxy-3-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-phenyl-1H-quinolin-4-one has a molecular weight of 564.67 g/mol, XLogP of 7.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-3-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-phenyl-1H-quinolin-4-one is sourced from PubChem (CID 91802937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).