4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-[2-(dimethylamino)ethoxy]quinoline-6-carboxamide

C31H34Cl2N4O4 — CID 147857720

About 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-[2-(dimethylamino)ethoxy]quinoline-6-carboxamide

4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-[2-(dimethylamino)ethoxy]quinoline-6-carboxamide (PubChem CID 147857720) has the molecular formula C31H34Cl2N4O4 and a molecular weight of 597.54 g/mol. Its IUPAC name is 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-[2-(dimethylamino)ethoxy]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-[2-(dimethylamino)ethoxy]quinoline-6-carboxamide
• PubChem CID: 147857720
• Molecular Formula: C31H34Cl2N4O4
• Molecular Weight: 597.54 g/mol
• Exact Mass: 596.20
• IUPAC Name: 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-[2-(dimethylamino)ethoxy]quinoline-6-carboxamide
• SMILES: CN(C)CCOc1cc2nccc(Oc3ccc(CC(=O)CC4=CC(C(C)(C)C)=NC4)c(Cl)c3Cl)c2cc1C(N)=O
• InChI: InChI=1S/C31H34Cl2N4O4/c1-31(2,3)27-13-18(17-36-27)12-20(38)14-19-6-7-25(29(33)28(19)32)41-24-8-9-35-23-16-26(40-11-10-37(4)5)22(30(34)39)15-21(23)24/h6-9,13,15-16H,10-12,14,17H2,1-5H3,(H2,34,39)
• InChIKey: HWBKVMZUNRXGHG-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 107.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.54
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-[2-(dimethylamino)ethoxy]quinoline-6-carboxamide?

The IUPAC name of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-[2-(dimethylamino)ethoxy]quinoline-6-carboxamide (CID 147857720) is 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-[2-(dimethylamino)ethoxy]quinoline-6-carboxamide.

What is the SMILES notation for 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-[2-(dimethylamino)ethoxy]quinoline-6-carboxamide?

The canonical SMILES for 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-[2-(dimethylamino)ethoxy]quinoline-6-carboxamide is CN(C)CCOc1cc2nccc(Oc3ccc(CC(=O)CC4=CC(C(C)(C)C)=NC4)c(Cl)c3Cl)c2cc1C(N)=O.

What is the InChIKey of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-[2-(dimethylamino)ethoxy]quinoline-6-carboxamide?

The InChIKey is HWBKVMZUNRXGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O4/c1-31(2,3)27-13-18(17-36-27)12-20(38)14-19-6-7-25(29(33)28(19)32)41-24-8-9-35-23-16-26(40-11-10-37(4)5)22(30(34)39)15-21(23)24/h6-9,13,15-16H,10-12,14,17H2,1-5H3,(H2,34,39).

What are the key properties of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-[2-(dimethylamino)ethoxy]quinoline-6-carboxamide?

4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-[2-(dimethylamino)ethoxy]quinoline-6-carboxamide has a molecular weight of 597.54 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-2,3-dichlorophenoxy]-7-[2-(dimethylamino)ethoxy]quinoline-6-carboxamide is sourced from PubChem (CID 147857720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).