methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrrol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate

C104H123N13O17S — CID 160798194

About methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrrol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate

methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrrol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 160798194) has the molecular formula C104H123N13O17S and a molecular weight of 1859.27 g/mol. Its IUPAC name is methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrrol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrrol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate
• PubChem CID: 160798194
• Molecular Formula: C104H123N13O17S
• Molecular Weight: 1859.27 g/mol
• Exact Mass: 1857.89
• IUPAC Name: methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrrol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate
• SMILES: CC(=O)N1c2ccc(-c3cc[nH]c3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.CC(=O)N1c2ccc(-c3ccco3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.CC(=O)N1c2ccc(-c3cccs3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.CC(=O)N1c2ccc(-c3ccoc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.COC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4ccn(C)n4)cc32)cc1
• InChI: InChI=1S/C24H26N4O3.C20H25N3O3.2C20H24N2O4.C20H24N2O3S/c1-15-13-22(25-19-8-5-17(6-9-19)24(30)31-4)20-14-18(21-11-12-27(3)26-21)7-10-23(20)28(15)16(2)29;1-12(2)26-20(25)22-18-9-13(3)23(14(4)24)19-6-5-15(10-17(18)19)16-7-8-21-11-16;1-12(2)26-20(24)21-18-9-13(3)22(14(4)23)19-6-5-15(10-17(18)19)16-7-8-25-11-16;1-12(2)26-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-25-19;1-12(2)25-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-26-19/h5-12,14-15,22,25H,13H2,1-4H3;5-8,10-13,18,21H,9H2,1-4H3,(H,22,25);5-8,10-13,18H,9H2,1-4H3,(H,21,24);2*5-9,11-13,17H,10H2,1-4H3,(H,21,24)/t15-,22+;2*13-,18+;2*13-,17+/m00000/s1
• InChIKey: SCSFMAZOLHFTII-HSLKBDRMSA-N
• XLogP: 21.45
• TPSA: 353.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1859.27
LogP ≤ 5	21.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrrol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The IUPAC name of methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrrol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 160798194) is methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrrol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate.

What is the SMILES notation for methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrrol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The canonical SMILES for methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrrol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate is CC(=O)N1c2ccc(-c3cc[nH]c3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.CC(=O)N1c2ccc(-c3ccco3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.CC(=O)N1c2ccc(-c3cccs3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.CC(=O)N1c2ccc(-c3ccoc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.COC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4ccn(C)n4)cc32)cc1.

What is the InChIKey of methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrrol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate?

The InChIKey is SCSFMAZOLHFTII-HSLKBDRMSA-N. The full InChI is InChI=1S/C24H26N4O3.C20H25N3O3.2C20H24N2O4.C20H24N2O3S/c1-15-13-22(25-19-8-5-17(6-9-19)24(30)31-4)20-14-18(21-11-12-27(3)26-21)7-10-23(20)28(15)16(2)29;1-12(2)26-20(25)22-18-9-13(3)23(14(4)24)19-6-5-15(10-17(18)19)16-7-8-21-11-16;1-12(2)26-20(24)21-18-9-13(3)22(14(4)23)19-6-5-15(10-17(18)19)16-7-8-25-11-16;1-12(2)26-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-25-19;1-12(2)25-20(24)21-17-10-13(3)22(14(4)23)18-8-7-15(11-16(17)18)19-6-5-9-26-19/h5-12,14-15,22,25H,13H2,1-4H3;5-8,10-13,18,21H,9H2,1-4H3,(H,22,25);5-8,10-13,18H,9H2,1-4H3,(H,21,24);2*5-9,11-13,17H,10H2,1-4H3,(H,21,24)/t15-,22+;2*13-,18+;2*13-,17+/m00000/s1.

What are the key properties of methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrrol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate?

methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrrol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 1859.27 g/mol, XLogP of 21.45, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S,4R)-1-acetyl-2-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-6-(furan-3-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrrol-3-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate;propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-2-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 160798194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).