tert-butyl N-[3-[[3-[(3-amino-4-methoxyphenyl)methoxy]cyclobutyl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-(4-methoxy-14-oxo-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-19-yl)-N-methylcarbamate;4-methoxy-19-(methylamino)-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-14-one

C95H112Cl2N24O20 — CID 165085899

About tert-butyl N-[3-[[3-[(3-amino-4-methoxyphenyl)methoxy]cyclobutyl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-(4-methoxy-14-oxo-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-19-yl)-N-methylcarbamate;4-methoxy-19-(methylamino)-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-14-one

tert-butyl N-[3-[[3-[(3-amino-4-methoxyphenyl)methoxy]cyclobutyl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-(4-methoxy-14-oxo-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-19-yl)-N-methylcarbamate;4-methoxy-19-(methylamino)-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-14-one (PubChem CID 165085899) has the molecular formula C95H112Cl2N24O20 and a molecular weight of 1980.99 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[(3-amino-4-methoxyphenyl)methoxy]cyclobutyl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-(4-methoxy-14-oxo-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-19-yl)-N-methylcarbamate;4-methoxy-19-(methylamino)-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-14-one.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[3-[(3-amino-4-methoxyphenyl)methoxy]cyclobutyl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-(4-methoxy-14-oxo-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-19-yl)-N-methylcarbamate;4-methoxy-19-(methylamino)-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-14-one
• PubChem CID: 165085899
• Molecular Formula: C95H112Cl2N24O20
• Molecular Weight: 1980.99 g/mol
• Exact Mass: 1978.79
• IUPAC Name: tert-butyl N-[3-[[3-[(3-amino-4-methoxyphenyl)methoxy]cyclobutyl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-(4-methoxy-14-oxo-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-19-yl)-N-methylcarbamate;4-methoxy-19-(methylamino)-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-14-one
• SMILES: CNc1cc2nn3c(cnc13)C(=O)NC1CC(C1)OCc1ccc(OC)c(c1)N2.COc1ccc(COC2CC(NC(=O)c3cnc4c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn34)C2)cc1N.COc1ccc(COC2CC(NC(=O)c3cnc4c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn34)C2)cc1[N+](=O)[O-].COc1ccc2cc1Nc1cc(N(C)C(=O)OC(C)(C)C)c3ncc(n3n1)C(=O)NC1CC(C1)OC2
• InChI: InChI=1S/C25H29ClN6O7.C25H31ClN6O5.C25H30N6O5.C20H22N6O3/c1-25(2,3)39-24(34)30(4)18-11-21(26)29-31-19(12-27-22(18)31)23(33)28-15-9-16(10-15)38-13-14-6-7-20(37-5)17(8-14)32(35)36;1-25(2,3)37-24(34)31(4)18-11-21(26)30-32-19(12-28-22(18)32)23(33)29-15-9-16(10-15)36-13-14-6-7-20(35-5)17(27)8-14;1-25(2,3)36-24(33)30(4)18-11-21-28-17-8-14(6-7-20(17)34-5)13-35-16-9-15(10-16)27-23(32)19-12-26-22(18)31(19)29-21;1-21-15-8-18-24-14-5-11(3-4-17(14)28-2)10-29-13-6-12(7-13)23-20(27)16-9-22-19(15)26(16)25-18/h6-8,11-12,15-16H,9-10,13H2,1-5H3,(H,28,33);6-8,11-12,15-16H,9-10,13,27H2,1-5H3,(H,29,33);6-8,11-12,15-16H,9-10,13H2,1-5H3,(H,27,32)(H,28,29);3-5,8-9,12-13,21H,6-7,10H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: VXBOHBJBMBPGTJ-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 504.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 19
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1980.99
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-[(3-amino-4-methoxyphenyl)methoxy]cyclobutyl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-(4-methoxy-14-oxo-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-19-yl)-N-methylcarbamate;4-methoxy-19-(methylamino)-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-14-one?

The IUPAC name of tert-butyl N-[3-[[3-[(3-amino-4-methoxyphenyl)methoxy]cyclobutyl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-(4-methoxy-14-oxo-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-19-yl)-N-methylcarbamate;4-methoxy-19-(methylamino)-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-14-one (CID 165085899) is tert-butyl N-[3-[[3-[(3-amino-4-methoxyphenyl)methoxy]cyclobutyl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-(4-methoxy-14-oxo-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-19-yl)-N-methylcarbamate;4-methoxy-19-(methylamino)-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-14-one.

What is the SMILES notation for tert-butyl N-[3-[[3-[(3-amino-4-methoxyphenyl)methoxy]cyclobutyl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-(4-methoxy-14-oxo-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-19-yl)-N-methylcarbamate;4-methoxy-19-(methylamino)-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-14-one?

The canonical SMILES for tert-butyl N-[3-[[3-[(3-amino-4-methoxyphenyl)methoxy]cyclobutyl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-(4-methoxy-14-oxo-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-19-yl)-N-methylcarbamate;4-methoxy-19-(methylamino)-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-14-one is CNc1cc2nn3c(cnc13)C(=O)NC1CC(C1)OCc1ccc(OC)c(c1)N2.COc1ccc(COC2CC(NC(=O)c3cnc4c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn34)C2)cc1N.COc1ccc(COC2CC(NC(=O)c3cnc4c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn34)C2)cc1[N+](=O)[O-].COc1ccc2cc1Nc1cc(N(C)C(=O)OC(C)(C)C)c3ncc(n3n1)C(=O)NC1CC(C1)OC2.

What is the InChIKey of tert-butyl N-[3-[[3-[(3-amino-4-methoxyphenyl)methoxy]cyclobutyl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-(4-methoxy-14-oxo-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-19-yl)-N-methylcarbamate;4-methoxy-19-(methylamino)-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-14-one?

The InChIKey is VXBOHBJBMBPGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O7.C25H31ClN6O5.C25H30N6O5.C20H22N6O3/c1-25(2,3)39-24(34)30(4)18-11-21(26)29-31-19(12-27-22(18)31)23(33)28-15-9-16(10-15)38-13-14-6-7-20(37-5)17(8-14)32(35)36;1-25(2,3)37-24(34)31(4)18-11-21(26)30-32-19(12-28-22(18)32)23(33)29-15-9-16(10-15)36-13-14-6-7-20(35-5)17(27)8-14;1-25(2,3)36-24(33)30(4)18-11-21-28-17-8-14(6-7-20(17)34-5)13-35-16-9-15(10-16)27-23(32)19-12-26-22(18)31(19)29-21;1-21-15-8-18-24-14-5-11(3-4-17(14)28-2)10-29-13-6-12(7-13)23-20(27)16-9-22-19(15)26(16)25-18/h6-8,11-12,15-16H,9-10,13H2,1-5H3,(H,28,33);6-8,11-12,15-16H,9-10,13,27H2,1-5H3,(H,29,33);6-8,11-12,15-16H,9-10,13H2,1-5H3,(H,27,32)(H,28,29);3-5,8-9,12-13,21H,6-7,10H2,1-2H3,(H,23,27)(H,24,25).

What are the key properties of tert-butyl N-[3-[[3-[(3-amino-4-methoxyphenyl)methoxy]cyclobutyl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-(4-methoxy-14-oxo-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-19-yl)-N-methylcarbamate;4-methoxy-19-(methylamino)-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-14-one?

tert-butyl N-[3-[[3-[(3-amino-4-methoxyphenyl)methoxy]cyclobutyl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-(4-methoxy-14-oxo-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-19-yl)-N-methylcarbamate;4-methoxy-19-(methylamino)-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-14-one has a molecular weight of 1980.99 g/mol, XLogP of 13.93, 19 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[3-[(3-amino-4-methoxyphenyl)methoxy]cyclobutyl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl N-(4-methoxy-14-oxo-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-19-yl)-N-methylcarbamate;4-methoxy-19-(methylamino)-9-oxa-2,13,17,21,22-pentazapentacyclo[13.5.2.13,7.110,12.018,22]tetracosa-1(21),3,5,7(24),15,17,19-heptaen-14-one is sourced from PubChem (CID 165085899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).