1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-6-[3-(dipropylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate

C118H130F2N14O13 — CID 159444564

About 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-6-[3-(dipropylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate

1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-6-[3-(dipropylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate (PubChem CID 159444564) has the molecular formula C118H130F2N14O13 and a molecular weight of 1990.42 g/mol. Its IUPAC name is 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-6-[3-(dipropylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate.

Molecular Properties

• Compound Name: 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-6-[3-(dipropylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate
• PubChem CID: 159444564
• Molecular Formula: C118H130F2N14O13
• Molecular Weight: 1990.42 g/mol
• Exact Mass: 1988.99
• IUPAC Name: 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-6-[3-(dipropylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate
• SMILES: C=C(OC)c1ccc(CN(Cc2ccc(C(=O)OC)cc2)[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)cc1.CCCN(CCC)c1cccc(-c2ccc3c(c2)[C@H](Nc2ccccc2OC(C)(F)F)C[C@H](C)N3C(C)=O)c1.COC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cn(C)cn4)cc32)cc1.COC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cnc[nH]4)cc32)cc1
• InChI: InChI=1S/C39H41N3O5.C32H39F2N3O2.C24H26N4O3.C23H24N4O3/c1-25-20-38(36-22-34(18-19-37(36)42(25)28(4)44)33-8-7-9-35(21-33)40-27(3)43)41(23-29-10-14-31(15-11-29)26(2)46-5)24-30-12-16-32(17-13-30)39(45)47-6;1-6-17-36(18-7-2)26-12-10-11-24(20-26)25-15-16-30-27(21-25)29(19-22(3)37(30)23(4)38)35-28-13-8-9-14-31(28)39-32(5,33)34;1-15-11-21(26-19-8-5-17(6-9-19)24(30)31-4)20-12-18(22-13-27(3)14-25-22)7-10-23(20)28(15)16(2)29;1-14-10-20(26-18-7-4-16(5-8-18)23(29)30-3)19-11-17(21-12-24-13-25-21)6-9-22(19)27(14)15(2)28/h7-19,21-22,25,38H,2,20,23-24H2,1,3-6H3,(H,40,43);8-16,20-22,29,35H,6-7,17-19H2,1-5H3;5-10,12-15,21,26H,11H2,1-4H3;4-9,11-14,20,26H,10H2,1-3H3,(H,24,25)/t25-,38+;22-,29+;15-,21+;14-,20+/m0000/s1
• InChIKey: LSPJPKCSAZSMIC-YPRQLFDJSA-N
• XLogP: 24.21
• TPSA: 296.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1990.42
LogP ≤ 5	24.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-6-[3-(dipropylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate?

The IUPAC name of 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-6-[3-(dipropylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate (CID 159444564) is 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-6-[3-(dipropylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate.

What is the SMILES notation for 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-6-[3-(dipropylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate?

The canonical SMILES for 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-6-[3-(dipropylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate is C=C(OC)c1ccc(CN(Cc2ccc(C(=O)OC)cc2)[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)cc1.CCCN(CCC)c1cccc(-c2ccc3c(c2)[C@H](Nc2ccccc2OC(C)(F)F)C[C@H](C)N3C(C)=O)c1.COC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cn(C)cn4)cc32)cc1.COC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cnc[nH]4)cc32)cc1.

What is the InChIKey of 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-6-[3-(dipropylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate?

The InChIKey is LSPJPKCSAZSMIC-YPRQLFDJSA-N. The full InChI is InChI=1S/C39H41N3O5.C32H39F2N3O2.C24H26N4O3.C23H24N4O3/c1-25-20-38(36-22-34(18-19-37(36)42(25)28(4)44)33-8-7-9-35(21-33)40-27(3)43)41(23-29-10-14-31(15-11-29)26(2)46-5)24-30-12-16-32(17-13-30)39(45)47-6;1-6-17-36(18-7-2)26-12-10-11-24(20-26)25-15-16-30-27(21-25)29(19-22(3)37(30)23(4)38)35-28-13-8-9-14-31(28)39-32(5,33)34;1-15-11-21(26-19-8-5-17(6-9-19)24(30)31-4)20-12-18(22-13-27(3)14-25-22)7-10-23(20)28(15)16(2)29;1-14-10-20(26-18-7-4-16(5-8-18)23(29)30-3)19-11-17(21-12-24-13-25-21)6-9-22(19)27(14)15(2)28/h7-19,21-22,25,38H,2,20,23-24H2,1,3-6H3,(H,40,43);8-16,20-22,29,35H,6-7,17-19H2,1-5H3;5-10,12-15,21,26H,11H2,1-4H3;4-9,11-14,20,26H,10H2,1-3H3,(H,24,25)/t25-,38+;22-,29+;15-,21+;14-,20+/m0000/s1.

What are the key properties of 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-6-[3-(dipropylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate?

1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-6-[3-(dipropylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate has a molecular weight of 1990.42 g/mol, XLogP of 24.21, 28 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-4-[2-(1,1-difluoroethoxy)anilino]-6-[3-(dipropylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;methyl 4-[[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[[4-(1-methoxyethenyl)phenyl]methyl]amino]methyl]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 159444564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).