ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate

C30H34ClF2N3O5 — CID 122602156

About ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate

ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate (PubChem CID 122602156) has the molecular formula C30H34ClF2N3O5 and a molecular weight of 590.07 g/mol. Its IUPAC name is ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate
• PubChem CID: 122602156
• Molecular Formula: C30H34ClF2N3O5
• Molecular Weight: 590.07 g/mol
• Exact Mass: 589.22
• IUPAC Name: ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate
• SMILES: CCOC(=O)c1cnc2c(F)c(-c3c(F)cccc3OC)c(Cl)cc2c1N1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C1
• InChI: InChI=1S/C30H34ClF2N3O5/c1-8-40-28(37)19-13-34-26-18(12-20(31)23(25(26)33)24-21(32)10-9-11-22(24)39-7)27(19)35-14-16(2)36(17(3)15-35)29(38)41-30(4,5)6/h9-13,16-17H,8,14-15H2,1-7H3/t16-,17+
• InChIKey: QCCSXSZCKYPAGL-CALCHBBNSA-N
• XLogP: 6.85
• TPSA: 81.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.07
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate?

The IUPAC name of ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate (CID 122602156) is ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate.

What is the SMILES notation for ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate?

The canonical SMILES for ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2c(F)c(-c3c(F)cccc3OC)c(Cl)cc2c1N1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C1.

What is the InChIKey of ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate?

The InChIKey is QCCSXSZCKYPAGL-CALCHBBNSA-N. The full InChI is InChI=1S/C30H34ClF2N3O5/c1-8-40-28(37)19-13-34-26-18(12-20(31)23(25(26)33)24-21(32)10-9-11-22(24)39-7)27(19)35-14-16(2)36(17(3)15-35)29(38)41-30(4,5)6/h9-13,16-17H,8,14-15H2,1-7H3/t16-,17+.

What are the key properties of ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate?

ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate has a molecular weight of 590.07 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-4-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylate is sourced from PubChem (CID 122602156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).