tert-butyl (2S,6R)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinoline-3-carboxamide;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide;ethane

C109H115Cl4F8N15O15 — CID 162161932

About tert-butyl (2S,6R)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinoline-3-carboxamide;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide;ethane

tert-butyl (2S,6R)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinoline-3-carboxamide;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide;ethane (PubChem CID 162161932) has the molecular formula C109H115Cl4F8N15O15 and a molecular weight of 2169.00 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinoline-3-carboxamide;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide;ethane.

Molecular Properties

• Compound Name: tert-butyl (2S,6R)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinoline-3-carboxamide;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide;ethane
• PubChem CID: 162161932
• Molecular Formula: C109H115Cl4F8N15O15
• Molecular Weight: 2169.00 g/mol
• Exact Mass: 2165.73
• IUPAC Name: tert-butyl (2S,6R)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinoline-3-carboxamide;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide;ethane
• SMILES: C=CC(=O)N1[C@H](C)CN(c2c(C(N)=O)cnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2c(C(N)=O)cnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@@H]1C.CC.COc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)c(C(=O)O)cnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)c(C(N)=O)cnc2c1F
• InChI: InChI=1S/C28H31ClF2N4O4.C28H30ClF2N3O5.C26H25ClF2N4O3.C25H23ClF2N4O3.C2H6/c1-14-12-34(13-15(2)35(14)27(37)39-28(3,4)5)25-16-10-18(29)21(22-19(30)8-7-9-20(22)38-6)23(31)24(16)33-11-17(25)26(32)36;1-14-12-33(13-15(2)34(14)27(37)39-28(3,4)5)25-16-10-18(29)21(22-19(30)8-7-9-20(22)38-6)23(31)24(16)32-11-17(25)26(35)36;1-5-20(34)33-13(2)11-32(12-14(33)3)25-15-9-17(27)21(22-18(28)7-6-8-19(22)36-4)23(29)24(15)31-10-16(25)26(30)35;1-4-19(34)32-12(2)10-31(11-13(32)3)24-14-8-16(26)20(21-17(27)6-5-7-18(21)33)22(28)23(14)30-9-15(24)25(29)35;1-2/h7-11,14-15H,12-13H2,1-6H3,(H2,32,36);7-11,14-15H,12-13H2,1-6H3,(H,35,36);5-10,13-14H,1,11-12H2,2-4H3,(H2,30,35);4-9,12-13,33H,1,10-11H2,2-3H3,(H2,29,35);1-2H3/t2*14-,15+;13-,14+;12-,13+
• InChIKey: ZMPIPWVQZUPCRS-SVHGLVOXSA-N
• XLogP: 21.98
• TPSA: 378.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2169.00
LogP ≤ 5	21.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinoline-3-carboxamide;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide;ethane?

The IUPAC name of tert-butyl (2S,6R)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinoline-3-carboxamide;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide;ethane (CID 162161932) is tert-butyl (2S,6R)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinoline-3-carboxamide;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide;ethane.

What is the SMILES notation for tert-butyl (2S,6R)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinoline-3-carboxamide;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide;ethane?

The canonical SMILES for tert-butyl (2S,6R)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinoline-3-carboxamide;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide;ethane is C=CC(=O)N1[C@H](C)CN(c2c(C(N)=O)cnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2c(C(N)=O)cnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@@H]1C.CC.COc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)c(C(=O)O)cnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)c(C(N)=O)cnc2c1F.

What is the InChIKey of tert-butyl (2S,6R)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinoline-3-carboxamide;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide;ethane?

The InChIKey is ZMPIPWVQZUPCRS-SVHGLVOXSA-N. The full InChI is InChI=1S/C28H31ClF2N4O4.C28H30ClF2N3O5.C26H25ClF2N4O3.C25H23ClF2N4O3.C2H6/c1-14-12-34(13-15(2)35(14)27(37)39-28(3,4)5)25-16-10-18(29)21(22-19(30)8-7-9-20(22)38-6)23(31)24(16)33-11-17(25)26(32)36;1-14-12-33(13-15(2)34(14)27(37)39-28(3,4)5)25-16-10-18(29)21(22-19(30)8-7-9-20(22)38-6)23(31)24(16)32-11-17(25)26(35)36;1-5-20(34)33-13(2)11-32(12-14(33)3)25-15-9-17(27)21(22-18(28)7-6-8-19(22)36-4)23(29)24(15)31-10-16(25)26(30)35;1-4-19(34)32-12(2)10-31(11-13(32)3)24-14-8-16(26)20(21-17(27)6-5-7-18(21)33)22(28)23(14)30-9-15(24)25(29)35;1-2/h7-11,14-15H,12-13H2,1-6H3,(H2,32,36);7-11,14-15H,12-13H2,1-6H3,(H,35,36);5-10,13-14H,1,11-12H2,2-4H3,(H2,30,35);4-9,12-13,33H,1,10-11H2,2-3H3,(H2,29,35);1-2H3/t2*14-,15+;13-,14+;12-,13+;.

What are the key properties of tert-butyl (2S,6R)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinoline-3-carboxamide;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide;ethane?

tert-butyl (2S,6R)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinoline-3-carboxamide;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide;ethane has a molecular weight of 2169.00 g/mol, XLogP of 21.98, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6R)-4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinoline-3-carboxamide;6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxamide;ethane is sourced from PubChem (CID 162161932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).