6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-4-piperidin-4-ylpyrrolidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C70H83F6N11O12 — CID 173150603

About 6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-4-piperidin-4-ylpyrrolidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-4-piperidin-4-ylpyrrolidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 173150603) has the molecular formula C70H83F6N11O12 and a molecular weight of 1384.49 g/mol. Its IUPAC name is 6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-4-piperidin-4-ylpyrrolidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3S)-1,2,3,4-tetrahydroisoquinoline-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-[[[(2S)-4-piperidin-4-ylpyrrolidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 173150603
• Molecular Formula: C70H83F6N11O12
• Molecular Weight: 1384.49 g/mol
• Exact Mass: 1383.61
• IUPAC Name: 6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-4-piperidin-4-ylpyrrolidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3S)-1,2,3,4-tetrahydroisoquinoline-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]4CC(C5CCNCC5)CN4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H]4Cc5ccccc5CN4)c3CC)c2cc1OCC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H44N6O4.C33H37N5O4.2C2HF3O2/c1-4-23-21(17-38-33(41)28-14-22(18-36-28)20-10-12-35-13-11-20)8-7-9-26(23)39-31-24-15-29(42-5-2)30(43-6-3)16-27(24)37-19-25(31)32(34)40;1-4-23-22(18-37-33(40)28-14-20-10-7-8-11-21(20)17-35-28)12-9-13-26(23)38-31-24-15-29(41-5-2)30(42-6-3)16-27(24)36-19-25(31)32(34)39;2*3-2(4,5)1(6)7/h7-9,15-16,19-20,22,28,35-36H,4-6,10-14,17-18H2,1-3H3,(H2,34,40)(H,37,39)(H,38,41);7-13,15-16,19,28,35H,4-6,14,17-18H2,1-3H3,(H2,34,39)(H,36,38)(H,37,40);2*(H,6,7)/t22?,28-;28-;;/m00../s1
• InChIKey: YXLVESAZXGFCNG-REIVYILRSA-N
• XLogP: 10.07
• TPSA: 341.83 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1384.49
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-4-piperidin-4-ylpyrrolidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3S)-1,2,3,4-tetrahydroisoquinoline-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-[[[(2S)-4-piperidin-4-ylpyrrolidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 173150603) is 6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-4-piperidin-4-ylpyrrolidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3S)-1,2,3,4-tetrahydroisoquinoline-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-[[[(2S)-4-piperidin-4-ylpyrrolidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3S)-1,2,3,4-tetrahydroisoquinoline-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-[[[(2S)-4-piperidin-4-ylpyrrolidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3S)-1,2,3,4-tetrahydroisoquinoline-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]4CC(C5CCNCC5)CN4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H]4Cc5ccccc5CN4)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-[[[(2S)-4-piperidin-4-ylpyrrolidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YXLVESAZXGFCNG-REIVYILRSA-N. The full InChI is InChI=1S/C33H44N6O4.C33H37N5O4.2C2HF3O2/c1-4-23-21(17-38-33(41)28-14-22(18-36-28)20-10-12-35-13-11-20)8-7-9-26(23)39-31-24-15-29(42-5-2)30(43-6-3)16-27(24)37-19-25(31)32(34)40;1-4-23-22(18-37-33(40)28-14-20-10-7-8-11-21(20)17-35-28)12-9-13-26(23)38-31-24-15-29(41-5-2)30(42-6-3)16-27(24)36-19-25(31)32(34)39;2*3-2(4,5)1(6)7/h7-9,15-16,19-20,22,28,35-36H,4-6,10-14,17-18H2,1-3H3,(H2,34,40)(H,37,39)(H,38,41);7-13,15-16,19,28,35H,4-6,14,17-18H2,1-3H3,(H2,34,39)(H,36,38)(H,37,40);2*(H,6,7)/t22?,28-;28-;;/m00../s1.

What are the key properties of 6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-4-piperidin-4-ylpyrrolidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-4-piperidin-4-ylpyrrolidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1384.49 g/mol, XLogP of 10.07, 23 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-diethoxy-4-[2-ethyl-3-[[[(2S)-4-piperidin-4-ylpyrrolidine-2-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173150603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).