tert-butyl 7-[3-[3-(dimethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[3-(7-chloroimidazo[1,2-b]pyridazin-3-yl)phenyl]-1,1-dimethylurea;1,1-dimethyl-3-[3-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;1,1-dimethyl-3-[3-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;ethane

C121H150BClN24O10 — CID 157291982

About tert-butyl 7-[3-[3-(dimethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[3-(7-chloroimidazo[1,2-b]pyridazin-3-yl)phenyl]-1,1-dimethylurea;1,1-dimethyl-3-[3-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;1,1-dimethyl-3-[3-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;ethane

tert-butyl 7-[3-[3-(dimethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[3-(7-chloroimidazo[1,2-b]pyridazin-3-yl)phenyl]-1,1-dimethylurea;1,1-dimethyl-3-[3-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;1,1-dimethyl-3-[3-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;ethane (PubChem CID 157291982) has the molecular formula C121H150BClN24O10 and a molecular weight of 2146.95 g/mol. Its IUPAC name is tert-butyl 7-[3-[3-(dimethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[3-(7-chloroimidazo[1,2-b]pyridazin-3-yl)phenyl]-1,1-dimethylurea;1,1-dimethyl-3-[3-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;1,1-dimethyl-3-[3-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;ethane.

Molecular Properties

• Compound Name: tert-butyl 7-[3-[3-(dimethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[3-(7-chloroimidazo[1,2-b]pyridazin-3-yl)phenyl]-1,1-dimethylurea;1,1-dimethyl-3-[3-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;1,1-dimethyl-3-[3-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;ethane
• PubChem CID: 157291982
• Molecular Formula: C121H150BClN24O10
• Molecular Weight: 2146.95 g/mol
• Exact Mass: 2145.17
• IUPAC Name: tert-butyl 7-[3-[3-(dimethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[3-(7-chloroimidazo[1,2-b]pyridazin-3-yl)phenyl]-1,1-dimethylurea;1,1-dimethyl-3-[3-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;1,1-dimethyl-3-[3-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;ethane
• SMILES: CC.CC.CC.CC.CC(C)(C)OC(=O)N1CCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.CN(C)C(=O)Nc1cccc(-c2cnc3cc(-c4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)cnn23)c1.CN(C)C(=O)Nc1cccc(-c2cnc3cc(-c4ccc5c(c4)CNCC5)cnn23)c1.CN(C)C(=O)Nc1cccc(-c2cnc3cc(Cl)cnn23)c1.CN1CCc2ccc(-c3cnn4c(-c5cccc(NC(=O)N(C)C)c5)cnc4c3)cc2C1
• InChI: InChI=1S/C29H32N6O3.C25H26N6O.C24H24N6O.C20H30BNO4.C15H14ClN5O.4C2H6/c1-29(2,3)38-28(37)34-12-11-19-9-10-20(13-23(19)18-34)22-15-26-30-17-25(35(26)31-16-22)21-7-6-8-24(14-21)32-27(36)33(4)5;1-29(2)25(32)28-22-6-4-5-19(12-22)23-15-26-24-13-20(14-27-31(23)24)18-8-7-17-9-10-30(3)16-21(17)11-18;1-29(2)24(31)28-21-5-3-4-18(11-21)22-15-26-23-12-20(14-27-30(22)23)17-7-6-16-8-9-25-13-19(16)10-17;1-18(2,3)24-17(23)22-11-10-14-8-9-16(12-15(14)13-22)21-25-19(4,5)20(6,7)26-21;1-20(2)15(22)19-12-5-3-4-10(6-12)13-9-17-14-7-11(16)8-18-21(13)14;4*1-2/h6-10,13-17H,11-12,18H2,1-5H3,(H,32,36);4-8,11-15H,9-10,16H2,1-3H3,(H,28,32);3-7,10-12,14-15,25H,8-9,13H2,1-2H3,(H,28,31);8-9,12H,10-11,13H2,1-7H3;3-9H,1-2H3,(H,19,22);4*1-2H3
• InChIKey: BAXKZUZYFNEJHN-UHFFFAOYSA-N
• XLogP: 23.92
• TPSA: 342.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2146.95
LogP ≤ 5	23.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-[3-(dimethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[3-(7-chloroimidazo[1,2-b]pyridazin-3-yl)phenyl]-1,1-dimethylurea;1,1-dimethyl-3-[3-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;1,1-dimethyl-3-[3-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;ethane?

The IUPAC name of tert-butyl 7-[3-[3-(dimethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[3-(7-chloroimidazo[1,2-b]pyridazin-3-yl)phenyl]-1,1-dimethylurea;1,1-dimethyl-3-[3-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;1,1-dimethyl-3-[3-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;ethane (CID 157291982) is tert-butyl 7-[3-[3-(dimethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[3-(7-chloroimidazo[1,2-b]pyridazin-3-yl)phenyl]-1,1-dimethylurea;1,1-dimethyl-3-[3-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;1,1-dimethyl-3-[3-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;ethane.

What is the SMILES notation for tert-butyl 7-[3-[3-(dimethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[3-(7-chloroimidazo[1,2-b]pyridazin-3-yl)phenyl]-1,1-dimethylurea;1,1-dimethyl-3-[3-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;1,1-dimethyl-3-[3-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;ethane?

The canonical SMILES for tert-butyl 7-[3-[3-(dimethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[3-(7-chloroimidazo[1,2-b]pyridazin-3-yl)phenyl]-1,1-dimethylurea;1,1-dimethyl-3-[3-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;1,1-dimethyl-3-[3-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;ethane is CC.CC.CC.CC.CC(C)(C)OC(=O)N1CCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.CN(C)C(=O)Nc1cccc(-c2cnc3cc(-c4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)cnn23)c1.CN(C)C(=O)Nc1cccc(-c2cnc3cc(-c4ccc5c(c4)CNCC5)cnn23)c1.CN(C)C(=O)Nc1cccc(-c2cnc3cc(Cl)cnn23)c1.CN1CCc2ccc(-c3cnn4c(-c5cccc(NC(=O)N(C)C)c5)cnc4c3)cc2C1.

What is the InChIKey of tert-butyl 7-[3-[3-(dimethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[3-(7-chloroimidazo[1,2-b]pyridazin-3-yl)phenyl]-1,1-dimethylurea;1,1-dimethyl-3-[3-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;1,1-dimethyl-3-[3-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;ethane?

The InChIKey is BAXKZUZYFNEJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3.C25H26N6O.C24H24N6O.C20H30BNO4.C15H14ClN5O.4C2H6/c1-29(2,3)38-28(37)34-12-11-19-9-10-20(13-23(19)18-34)22-15-26-30-17-25(35(26)31-16-22)21-7-6-8-24(14-21)32-27(36)33(4)5;1-29(2)25(32)28-22-6-4-5-19(12-22)23-15-26-24-13-20(14-27-31(23)24)18-8-7-17-9-10-30(3)16-21(17)11-18;1-29(2)24(31)28-21-5-3-4-18(11-21)22-15-26-23-12-20(14-27-30(22)23)17-7-6-16-8-9-25-13-19(16)10-17;1-18(2,3)24-17(23)22-11-10-14-8-9-16(12-15(14)13-22)21-25-19(4,5)20(6,7)26-21;1-20(2)15(22)19-12-5-3-4-10(6-12)13-9-17-14-7-11(16)8-18-21(13)14;4*1-2/h6-10,13-17H,11-12,18H2,1-5H3,(H,32,36);4-8,11-15H,9-10,16H2,1-3H3,(H,28,32);3-7,10-12,14-15,25H,8-9,13H2,1-2H3,(H,28,31);8-9,12H,10-11,13H2,1-7H3;3-9H,1-2H3,(H,19,22);4*1-2H3.

What are the key properties of tert-butyl 7-[3-[3-(dimethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[3-(7-chloroimidazo[1,2-b]pyridazin-3-yl)phenyl]-1,1-dimethylurea;1,1-dimethyl-3-[3-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;1,1-dimethyl-3-[3-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;ethane?

tert-butyl 7-[3-[3-(dimethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[3-(7-chloroimidazo[1,2-b]pyridazin-3-yl)phenyl]-1,1-dimethylurea;1,1-dimethyl-3-[3-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;1,1-dimethyl-3-[3-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;ethane has a molecular weight of 2146.95 g/mol, XLogP of 23.92, 12 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[3-[3-(dimethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;3-[3-(7-chloroimidazo[1,2-b]pyridazin-3-yl)phenyl]-1,1-dimethylurea;1,1-dimethyl-3-[3-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;1,1-dimethyl-3-[3-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]urea;ethane is sourced from PubChem (CID 157291982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).