4-[3-chloro-4-[[2-(2-cyanoethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

C129H101Cl5F3N23O25 — CID 162109323

About 4-[3-chloro-4-[[2-(2-cyanoethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-[[2-(2-cyanoethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 162109323) has the molecular formula C129H101Cl5F3N23O25 and a molecular weight of 2607.62 g/mol. Its IUPAC name is 4-[3-chloro-4-[[2-(2-cyanoethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[[2-(2-cyanoethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
• PubChem CID: 162109323
• Molecular Formula: C129H101Cl5F3N23O25
• Molecular Weight: 2607.62 g/mol
• Exact Mass: 2603.57
• IUPAC Name: 4-[3-chloro-4-[[2-(2-cyanoethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
• SMILES: COc1cc2nccc(Oc3ccc(Nc4c(NC5CCC5)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(Nc4c(NCCC#N)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(Nc4c(NCCN(C)C)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(Nc4c(NCc5ccccn5)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(Nc4c(Nc5cccc(C(F)(F)F)c5)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O
• InChI: InChI=1S/C28H18ClF3N4O5.C27H20ClN5O5.C25H24ClN5O5.C25H21ClN4O5.C24H18ClN5O5/c1-40-22-12-20-16(11-17(22)27(33)39)21(7-8-34-20)41-15-5-6-19(18(29)10-15)36-24-23(25(37)26(24)38)35-14-4-2-3-13(9-14)28(30,31)32;1-37-22-12-20-16(11-17(22)27(29)36)21(7-9-31-20)38-15-5-6-19(18(28)10-15)33-24-23(25(34)26(24)35)32-13-14-4-2-3-8-30-14;1-31(2)9-8-29-21-22(24(33)23(21)32)30-17-5-4-13(10-16(17)26)36-19-6-7-28-18-12-20(35-3)15(25(27)34)11-14(18)19;1-34-20-11-18-14(10-15(20)25(27)33)19(7-8-28-18)35-13-5-6-17(16(26)9-13)30-22-21(23(31)24(22)32)29-12-3-2-4-12;1-34-19-11-17-13(10-14(19)24(27)33)18(5-8-28-17)35-12-3-4-16(15(25)9-12)30-21-20(22(31)23(21)32)29-7-2-6-26/h2-12,35-36H,1H3,(H2,33,39);2-12,32-33H,13H2,1H3,(H2,29,36);4-7,10-12,29-30H,8-9H2,1-3H3,(H2,27,34);5-12,29-30H,2-4H2,1H3,(H2,27,33);3-5,8-11,29-30H,2,7H2,1H3,(H2,27,33)
• InChIKey: ZFYBCRLNZCNHOT-UHFFFAOYSA-N
• XLogP: 20.67
• TPSA: 703.12 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 43
• Rotatable Bonds: 44
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2607.62
LogP ≤ 5	20.67
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[2-(2-cyanoethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The IUPAC name of 4-[3-chloro-4-[[2-(2-cyanoethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 162109323) is 4-[3-chloro-4-[[2-(2-cyanoethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide.

What is the SMILES notation for 4-[3-chloro-4-[[2-(2-cyanoethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The canonical SMILES for 4-[3-chloro-4-[[2-(2-cyanoethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(Nc4c(NC5CCC5)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(Nc4c(NCCC#N)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(Nc4c(NCCN(C)C)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(Nc4c(NCc5ccccn5)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(Nc4c(Nc5cccc(C(F)(F)F)c5)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.

What is the InChIKey of 4-[3-chloro-4-[[2-(2-cyanoethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?

The InChIKey is ZFYBCRLNZCNHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N4O5.C27H20ClN5O5.C25H24ClN5O5.C25H21ClN4O5.C24H18ClN5O5/c1-40-22-12-20-16(11-17(22)27(33)39)21(7-8-34-20)41-15-5-6-19(18(29)10-15)36-24-23(25(37)26(24)38)35-14-4-2-3-13(9-14)28(30,31)32;1-37-22-12-20-16(11-17(22)27(29)36)21(7-9-31-20)38-15-5-6-19(18(28)10-15)33-24-23(25(34)26(24)35)32-13-14-4-2-3-8-30-14;1-31(2)9-8-29-21-22(24(33)23(21)32)30-17-5-4-13(10-16(17)26)36-19-6-7-28-18-12-20(35-3)15(25(27)34)11-14(18)19;1-34-20-11-18-14(10-15(20)25(27)33)19(7-8-28-18)35-13-5-6-17(16(26)9-13)30-22-21(23(31)24(22)32)29-12-3-2-4-12;1-34-19-11-17-13(10-14(19)24(27)33)18(5-8-28-17)35-12-3-4-16(15(25)9-12)30-21-20(22(31)23(21)32)29-7-2-6-26/h2-12,35-36H,1H3,(H2,33,39);2-12,32-33H,13H2,1H3,(H2,29,36);4-7,10-12,29-30H,8-9H2,1-3H3,(H2,27,34);5-12,29-30H,2-4H2,1H3,(H2,27,33);3-5,8-11,29-30H,2,7H2,1H3,(H2,27,33).

What are the key properties of 4-[3-chloro-4-[[2-(2-cyanoethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide?

4-[3-chloro-4-[[2-(2-cyanoethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 2607.62 g/mol, XLogP of 20.67, 44 rotatable bonds, 15 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[[2-(2-cyanoethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(cyclobutylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-2-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 162109323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).