6-[2-(2-cyanoethylamino)ethoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C28H29F6N5O8 — CID 87747051

About 6-[2-(2-cyanoethylamino)ethoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

6-[2-(2-cyanoethylamino)ethoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87747051) has the molecular formula C28H29F6N5O8 and a molecular weight of 677.55 g/mol. Its IUPAC name is 6-[2-(2-cyanoethylamino)ethoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-[2-(2-cyanoethylamino)ethoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87747051
• Molecular Formula: C28H29F6N5O8
• Molecular Weight: 677.55 g/mol
• Exact Mass: 677.19
• IUPAC Name: 6-[2-(2-cyanoethylamino)ethoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cc2ncc(C(N)=O)c(Nc3cccc(CO)c3C)c2cc1OCCNCCC#N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N5O4.2C2HF3O2/c1-15-16(14-30)5-3-6-19(15)29-23-17-11-22(33-10-9-27-8-4-7-25)21(32-2)12-20(17)28-13-18(23)24(26)31;2*3-2(4,5)1(6)7/h3,5-6,11-13,27,30H,4,8-10,14H2,1-2H3,(H2,26,31)(H,28,29);2*(H,6,7)
• InChIKey: RWMPTGLUWXPSMK-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 217.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.55
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-cyanoethylamino)ethoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-[2-(2-cyanoethylamino)ethoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87747051) is 6-[2-(2-cyanoethylamino)ethoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-[2-(2-cyanoethylamino)ethoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-[2-(2-cyanoethylamino)ethoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1cc2ncc(C(N)=O)c(Nc3cccc(CO)c3C)c2cc1OCCNCCC#N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[2-(2-cyanoethylamino)ethoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RWMPTGLUWXPSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4.2C2HF3O2/c1-15-16(14-30)5-3-6-19(15)29-23-17-11-22(33-10-9-27-8-4-7-25)21(32-2)12-20(17)28-13-18(23)24(26)31;2*3-2(4,5)1(6)7/h3,5-6,11-13,27,30H,4,8-10,14H2,1-2H3,(H2,26,31)(H,28,29);2*(H,6,7).

What are the key properties of 6-[2-(2-cyanoethylamino)ethoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

6-[2-(2-cyanoethylamino)ethoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 677.55 g/mol, XLogP of 4.04, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2-cyanoethylamino)ethoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87747051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).