4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-methoxyquinoline-6-carboxamide

C28H28Cl2N4O4 — CID 158002192

About 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-methoxyquinoline-6-carboxamide

4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 158002192) has the molecular formula C28H28Cl2N4O4 and a molecular weight of 555.46 g/mol. Its IUPAC name is 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-methoxyquinoline-6-carboxamide
• PubChem CID: 158002192
• Molecular Formula: C28H28Cl2N4O4
• Molecular Weight: 555.46 g/mol
• Exact Mass: 554.15
• IUPAC Name: 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-methoxyquinoline-6-carboxamide
• SMILES: COc1cc2nccc(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)nn4C)c(Cl)c3Cl)c2cc1C(N)=O
• InChI: InChI=1S/C28H28Cl2N4O4/c1-28(2,3)24-12-16(34(4)33-24)11-17(35)10-15-6-7-22(26(30)25(15)29)38-21-8-9-32-20-14-23(37-5)19(27(31)36)13-18(20)21/h6-9,12-14H,10-11H2,1-5H3,(H2,31,36)
• InChIKey: ZARUKZWIXNAQBE-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 109.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.46
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-methoxyquinoline-6-carboxamide?

The IUPAC name of 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-methoxyquinoline-6-carboxamide (CID 158002192) is 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-methoxyquinoline-6-carboxamide.

What is the SMILES notation for 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-methoxyquinoline-6-carboxamide?

The canonical SMILES for 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)nn4C)c(Cl)c3Cl)c2cc1C(N)=O.

What is the InChIKey of 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-methoxyquinoline-6-carboxamide?

The InChIKey is ZARUKZWIXNAQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O4/c1-28(2,3)24-12-16(34(4)33-24)11-17(35)10-15-6-7-22(26(30)25(15)29)38-21-8-9-32-20-14-23(37-5)19(27(31)36)13-18(20)21/h6-9,12-14H,10-11H2,1-5H3,(H2,31,36).

What are the key properties of 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-methoxyquinoline-6-carboxamide?

4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 555.46 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(3-tert-butyl-1-methylpyrazol-5-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 158002192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).