6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide

C34H41N5O4 — CID 174524743

About 6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide

6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide (PubChem CID 174524743) has the molecular formula C34H41N5O4 and a molecular weight of 583.73 g/mol. Its IUPAC name is 6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide
• PubChem CID: 174524743
• Molecular Formula: C34H41N5O4
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.32
• IUPAC Name: 6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide
• SMILES: CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN4CCN(c5ccccc5OC)CC4)c3CC)c2cc1OCC
• InChI: InChI=1S/C34H41N5O4/c1-5-24-23(22-38-15-17-39(18-16-38)29-13-8-9-14-30(29)41-4)11-10-12-27(24)37-33-25-19-31(42-6-2)32(43-7-3)20-28(25)36-21-26(33)34(35)40/h8-14,19-21H,5-7,15-18,22H2,1-4H3,(H2,35,40)(H,36,37)
• InChIKey: DAXJQSLUAHXBAP-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 102.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide?

The IUPAC name of 6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide (CID 174524743) is 6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide.

What is the SMILES notation for 6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide?

The canonical SMILES for 6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN4CCN(c5ccccc5OC)CC4)c3CC)c2cc1OCC.

What is the InChIKey of 6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide?

The InChIKey is DAXJQSLUAHXBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O4/c1-5-24-23(22-38-15-17-39(18-16-38)29-13-8-9-14-30(29)41-4)11-10-12-27(24)37-33-25-19-31(42-6-2)32(43-7-3)20-28(25)36-21-26(33)34(35)40/h8-14,19-21H,5-7,15-18,22H2,1-4H3,(H2,35,40)(H,36,37).

What are the key properties of 6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide?

6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide has a molecular weight of 583.73 g/mol, XLogP of 5.77, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide is sourced from PubChem (CID 174524743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).