6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C33H39F6N5O8 — CID 87748288

About 6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87748288) has the molecular formula C33H39F6N5O8 and a molecular weight of 747.69 g/mol. Its IUPAC name is 6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87748288
• Molecular Formula: C33H39F6N5O8
• Molecular Weight: 747.69 g/mol
• Exact Mass: 747.27
• IUPAC Name: 6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H]4CCCNC4)c3CC)c2cc1OCC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H37N5O4.2C2HF3O2/c1-4-20-18(16-33-29(36)19-10-8-12-31-15-19)9-7-11-23(20)34-27-21-13-25(37-5-2)26(38-6-3)14-24(21)32-17-22(27)28(30)35;2*3-2(4,5)1(6)7/h7,9,11,13-14,17,19,31H,4-6,8,10,12,15-16H2,1-3H3,(H2,30,35)(H,32,34)(H,33,36);2*(H,6,7)/t19-;;/m1../s1
• InChIKey: VOHRCZSWHZQRPT-JQDLGSOUSA-N
• XLogP: 5.32
• TPSA: 202.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.69
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87748288) is 6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H]4CCCNC4)c3CC)c2cc1OCC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VOHRCZSWHZQRPT-JQDLGSOUSA-N. The full InChI is InChI=1S/C29H37N5O4.2C2HF3O2/c1-4-20-18(16-33-29(36)19-10-8-12-31-15-19)9-7-11-23(20)34-27-21-13-25(37-5-2)26(38-6-3)14-24(21)32-17-22(27)28(30)35;2*3-2(4,5)1(6)7/h7,9,11,13-14,17,19,31H,4-6,8,10,12,15-16H2,1-3H3,(H2,30,35)(H,32,34)(H,33,36);2*(H,6,7)/t19-;;/m1../s1.

What are the key properties of 6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 747.69 g/mol, XLogP of 5.32, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87748288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).