1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(butylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylmethylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;bis(methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-[3-(propylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate)

C178H204FN17O17 — CID 158695719

About 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(butylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylmethylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;bis(methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-[3-(propylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate)

1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(butylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylmethylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;bis(methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-[3-(propylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate) (PubChem CID 158695719) has the molecular formula C178H204FN17O17 and a molecular weight of 2872.69 g/mol. Its IUPAC name is 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(butylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylmethylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;bis(methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-[3-(propylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate).

Molecular Properties

• Compound Name: 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(butylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylmethylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;bis(methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-[3-(propylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate)
• PubChem CID: 158695719
• Molecular Formula: C178H204FN17O17
• Molecular Weight: 2872.69 g/mol
• Exact Mass: 2870.56
• IUPAC Name: 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(butylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylmethylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;bis(methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-[3-(propylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate)
• SMILES: C.CCCCNc1cccc(-c2ccc3c(c2)[C@H](Nc2ccc(C(=O)OC)cc2)C[C@H](C)N3C(C)=O)c1.CCCNc1cccc(-c2ccc3c(c2)[C@H](Nc2ccc(C(=O)OC)cc2)C[C@H](C)N3C(C)=O)c1.CCCNc1cccc(-c2ccc3c(c2)[C@H](Nc2ccc(C(=O)OC)cc2)C[C@H](C)N3C(C)=O)c1.COC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC5CCCC5)c4)cc32)cc1.COC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NCC5CCCC5)c4)cc32)cc1.COc1cc(F)ccc1N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3cccc(C)c3)cc21
• InChI: InChI=1S/C32H37N3O3.C31H35N3O3.C30H35N3O3.2C29H33N3O3.C26H27FN2O2.CH4/c1-21-17-30(34-27-14-11-24(12-15-27)32(37)38-3)29-19-26(13-16-31(29)35(21)22(2)36)25-9-6-10-28(18-25)33-20-23-7-4-5-8-23;1-20-17-29(33-26-14-11-22(12-15-26)31(36)37-3)28-19-24(13-16-30(28)34(20)21(2)35)23-7-6-10-27(18-23)32-25-8-4-5-9-25;1-5-6-16-31-26-9-7-8-23(18-26)24-12-15-29-27(19-24)28(17-20(2)33(29)21(3)34)32-25-13-10-22(11-14-25)30(35)36-4;2*1-5-15-30-25-8-6-7-22(17-25)23-11-14-28-26(18-23)27(16-19(2)32(28)20(3)33)31-24-12-9-21(10-13-24)29(34)35-4;1-16-6-5-7-19(12-16)20-8-11-25-22(14-20)24(13-17(2)29(25)18(3)30)28-23-10-9-21(27)15-26(23)31-4;/h6,9-16,18-19,21,23,30,33-34H,4-5,7-8,17,20H2,1-3H3;6-7,10-16,18-20,25,29,32-33H,4-5,8-9,17H2,1-3H3;7-15,18-20,28,31-32H,5-6,16-17H2,1-4H3;2*6-14,17-19,27,30-31H,5,15-16H2,1-4H3;5-12,14-15,17,24,28H,13H2,1-4H3;1H4/t21-,30+;20-,29+;20-,28+;2*19-,27+;17-,24+;/m000000./s1
• InChIKey: IGXMGBKWFBXGAX-CQZMEPATSA-N
• XLogP: 39.75
• TPSA: 394.92 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 39
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2872.69
LogP ≤ 5	39.75
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(butylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylmethylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;bis(methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-[3-(propylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate)?

The IUPAC name of 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(butylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylmethylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;bis(methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-[3-(propylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate) (CID 158695719) is 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(butylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylmethylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;bis(methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-[3-(propylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate).

What is the SMILES notation for 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(butylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylmethylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;bis(methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-[3-(propylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate)?

The canonical SMILES for 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(butylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylmethylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;bis(methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-[3-(propylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate) is C.CCCCNc1cccc(-c2ccc3c(c2)[C@H](Nc2ccc(C(=O)OC)cc2)C[C@H](C)N3C(C)=O)c1.CCCNc1cccc(-c2ccc3c(c2)[C@H](Nc2ccc(C(=O)OC)cc2)C[C@H](C)N3C(C)=O)c1.CCCNc1cccc(-c2ccc3c(c2)[C@H](Nc2ccc(C(=O)OC)cc2)C[C@H](C)N3C(C)=O)c1.COC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC5CCCC5)c4)cc32)cc1.COC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NCC5CCCC5)c4)cc32)cc1.COc1cc(F)ccc1N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3cccc(C)c3)cc21.

What is the InChIKey of 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(butylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylmethylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;bis(methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-[3-(propylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate)?

The InChIKey is IGXMGBKWFBXGAX-CQZMEPATSA-N. The full InChI is InChI=1S/C32H37N3O3.C31H35N3O3.C30H35N3O3.2C29H33N3O3.C26H27FN2O2.CH4/c1-21-17-30(34-27-14-11-24(12-15-27)32(37)38-3)29-19-26(13-16-31(29)35(21)22(2)36)25-9-6-10-28(18-25)33-20-23-7-4-5-8-23;1-20-17-29(33-26-14-11-22(12-15-26)31(36)37-3)28-19-24(13-16-30(28)34(20)21(2)35)23-7-6-10-27(18-23)32-25-8-4-5-9-25;1-5-6-16-31-26-9-7-8-23(18-26)24-12-15-29-27(19-24)28(17-20(2)33(29)21(3)34)32-25-13-10-22(11-14-25)30(35)36-4;2*1-5-15-30-25-8-6-7-22(17-25)23-11-14-28-26(18-23)27(16-19(2)32(28)20(3)33)31-24-12-9-21(10-13-24)29(34)35-4;1-16-6-5-7-19(12-16)20-8-11-25-22(14-20)24(13-17(2)29(25)18(3)30)28-23-10-9-21(27)15-26(23)31-4;/h6,9-16,18-19,21,23,30,33-34H,4-5,7-8,17,20H2,1-3H3;6-7,10-16,18-20,25,29,32-33H,4-5,8-9,17H2,1-3H3;7-15,18-20,28,31-32H,5-6,16-17H2,1-4H3;2*6-14,17-19,27,30-31H,5,15-16H2,1-4H3;5-12,14-15,17,24,28H,13H2,1-4H3;1H4/t21-,30+;20-,29+;20-,28+;2*19-,27+;17-,24+;/m000000./s1.

What are the key properties of 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(butylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylmethylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;bis(methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-[3-(propylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate)?

1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(butylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylmethylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;bis(methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-[3-(propylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate) has a molecular weight of 2872.69 g/mol, XLogP of 39.75, 39 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;methane;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(butylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;methyl 4-[[(2S,4R)-1-acetyl-6-[3-(cyclopentylmethylamino)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;bis(methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-[3-(propylamino)phenyl]-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate) is sourced from PubChem (CID 158695719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).