4-[4-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[(4-chlorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(1-hydroxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide

C129H101Cl5F2N20O25 — CID 158736289

About 4-[4-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[(4-chlorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(1-hydroxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[4-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[(4-chlorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(1-hydroxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 158736289) has the molecular formula C129H101Cl5F2N20O25 and a molecular weight of 2546.60 g/mol. Its IUPAC name is 4-[4-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[(4-chlorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(1-hydroxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[(4-chlorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(1-hydroxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide
• PubChem CID: 158736289
• Molecular Formula: C129H101Cl5F2N20O25
• Molecular Weight: 2546.60 g/mol
• Exact Mass: 2542.57
• IUPAC Name: 4-[4-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[(4-chlorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(1-hydroxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide
• SMILES: COc1cc2nccc(Oc3ccc(CC(=O)N4CC(F)(F)C4)cc3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(Nc4c(NC(C)CO)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(Nc4c(NCc5ccc(Cl)cc5)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(Nc4c(NCc5ccccc5)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(Nc4c(NCc5cccnc5)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O
• InChI: InChI=1S/C28H20Cl2N4O5.C28H21ClN4O5.C27H20ClN5O5.C24H21ClN4O6.C22H19F2N3O4/c1-38-23-12-21-17(11-18(23)28(31)37)22(8-9-32-21)39-16-6-7-20(19(30)10-16)34-25-24(26(35)27(25)36)33-13-14-2-4-15(29)5-3-14;1-37-23-13-21-17(12-18(23)28(30)36)22(9-10-31-21)38-16-7-8-20(19(29)11-16)33-25-24(26(34)27(25)35)32-14-15-5-3-2-4-6-15;1-37-22-11-20-16(10-17(22)27(29)36)21(6-8-31-20)38-15-4-5-19(18(28)9-15)33-24-23(25(34)26(24)35)32-13-14-3-2-7-30-12-14;1-11(10-30)28-20-21(23(32)22(20)31)29-16-4-3-12(7-15(16)25)35-18-5-6-27-17-9-19(34-2)14(24(26)33)8-13(17)18;1-30-19-10-17-15(9-16(19)21(25)29)18(6-7-26-17)31-14-4-2-13(3-5-14)8-20(28)27-11-22(23,24)12-27/h2-12,33-34H,13H2,1H3,(H2,31,37);2-13,32-33H,14H2,1H3,(H2,30,36);2-12,32-33H,13H2,1H3,(H2,29,36);3-9,11,28-30H,10H2,1-2H3,(H2,26,33);2-7,9-10H,8,11-12H2,1H3,(H2,25,29)
• InChIKey: ILSKSHIPBSSVFV-UHFFFAOYSA-N
• XLogP: 20.34
• TPSA: 658.43 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 39
• Rotatable Bonds: 42
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2546.60
LogP ≤ 5	20.34
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[(4-chlorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(1-hydroxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide?

The IUPAC name of 4-[4-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[(4-chlorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(1-hydroxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 158736289) is 4-[4-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[(4-chlorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(1-hydroxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide.

What is the SMILES notation for 4-[4-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[(4-chlorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(1-hydroxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide?

The canonical SMILES for 4-[4-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[(4-chlorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(1-hydroxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(CC(=O)N4CC(F)(F)C4)cc3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(Nc4c(NC(C)CO)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(Nc4c(NCc5ccc(Cl)cc5)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(Nc4c(NCc5ccccc5)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(Nc4c(NCc5cccnc5)c(=O)c4=O)c(Cl)c3)c2cc1C(N)=O.

What is the InChIKey of 4-[4-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[(4-chlorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(1-hydroxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide?

The InChIKey is ILSKSHIPBSSVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N4O5.C28H21ClN4O5.C27H20ClN5O5.C24H21ClN4O6.C22H19F2N3O4/c1-38-23-12-21-17(11-18(23)28(31)37)22(8-9-32-21)39-16-6-7-20(19(30)10-16)34-25-24(26(35)27(25)36)33-13-14-2-4-15(29)5-3-14;1-37-23-13-21-17(12-18(23)28(30)36)22(9-10-31-21)38-16-7-8-20(19(29)11-16)33-25-24(26(34)27(25)35)32-14-15-5-3-2-4-6-15;1-37-22-11-20-16(10-17(22)27(29)36)21(6-8-31-20)38-15-4-5-19(18(28)9-15)33-24-23(25(34)26(24)35)32-13-14-3-2-7-30-12-14;1-11(10-30)28-20-21(23(32)22(20)31)29-16-4-3-12(7-15(16)25)35-18-5-6-27-17-9-19(34-2)14(24(26)33)8-13(17)18;1-30-19-10-17-15(9-16(19)21(25)29)18(6-7-26-17)31-14-4-2-13(3-5-14)8-20(28)27-11-22(23,24)12-27/h2-12,33-34H,13H2,1H3,(H2,31,37);2-13,32-33H,14H2,1H3,(H2,30,36);2-12,32-33H,13H2,1H3,(H2,29,36);3-9,11,28-30H,10H2,1-2H3,(H2,26,33);2-7,9-10H,8,11-12H2,1H3,(H2,25,29).

What are the key properties of 4-[4-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[(4-chlorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(1-hydroxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide?

4-[4-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[(4-chlorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(1-hydroxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 2546.60 g/mol, XLogP of 20.34, 42 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-chlorophenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-[(4-chlorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[3,4-dioxo-2-(pyridin-3-ylmethylamino)cyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[3-chloro-4-[[2-(1-hydroxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide;4-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 158736289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).