tert-butyl 4-[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoyl]piperazine-1-carboxylate;4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone;4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone

C94H77N17O11 — CID 158524425

IUPACtert-butyl 4-[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoyl]piperazine-1-carboxylate;4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone;4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone
SMILESC#Cc1cnc2ccc(-c3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nn12.C#Cc1cnc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cn12.C#Cc1cnc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nn12.C#Cc1cnc2ccc(-c3ccc(C(=O)O)cc3)cn12.C#Cc1cnc2ccc(-c3ccc(C(=O)O)cc3)nn12
InChIInChI=1S/C24H25N5O3.C20H17N3O2.C19H16N4O2.C16H10N2O2.C15H9N3O2/c1-5-19-16-25-21-11-10-20(26-29(19)21)17-6-8-18(9-7-17)22(30)27-12-14-28(15-13-27)23(31)32-24(2,3)4;1-2-18-13-21-19-8-7-17(14-23(18)19)15-3-5-16(6-4-15)20(24)22-9-11-25-12-10-22;1-2-16-13-20-18-8-7-17(21-23(16)18)14-3-5-15(6-4-14)19(24)22-9-11-25-12-10-22;1-2-14-9-17-15-8-7-13(10-18(14)15)11-3-5-12(6-4-11)16(19)20;1-2-12-9-16-14-8-7-13(17-18(12)14)10-3-5-11(6-4-10)15(19)20/h1,6-11,16H,12-15H2,2-4H3;1,3-8,13-14H,9-12H2;1,3-8,13H,9-12H2;1,3-10H,(H,19,20);1,3-9H,(H,19,20)
InChIKeyHMPPKJRFBVUDDI-UHFFFAOYSA-N
MW1620.76 g/mol
LogP12.13
Rot. Bonds10

About tert-butyl 4-[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoyl]piperazine-1-carboxylate;4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone;4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone

tert-butyl 4-[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoyl]piperazine-1-carboxylate;4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone;4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone (PubChem CID 158524425) has the molecular formula C94H77N17O11 and a molecular weight of 1620.76 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoyl]piperazine-1-carboxylate;4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone;4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoyl]piperazine-1-carboxylate;4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone;4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone
PubChem CID158524425
Molecular FormulaC94H77N17O11
Molecular Weight1620.76 g/mol
Exact Mass1619.60
IUPAC Nametert-butyl 4-[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoyl]piperazine-1-carboxylate;4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone;4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone
SMILESC#Cc1cnc2ccc(-c3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nn12.C#Cc1cnc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cn12.C#Cc1cnc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nn12.C#Cc1cnc2ccc(-c3ccc(C(=O)O)cc3)cn12.C#Cc1cnc2ccc(-c3ccc(C(=O)O)cc3)nn12
InChIInChI=1S/C24H25N5O3.C20H17N3O2.C19H16N4O2.C16H10N2O2.C15H9N3O2/c1-5-19-16-25-21-11-10-20(26-29(19)21)17-6-8-18(9-7-17)22(30)27-12-14-28(15-13-27)23(31)32-24(2,3)4;1-2-18-13-21-19-8-7-17(14-23(18)19)15-3-5-16(6-4-15)20(24)22-9-11-25-12-10-22;1-2-16-13-20-18-8-7-17(21-23(16)18)14-3-5-15(6-4-14)19(24)22-9-11-25-12-10-22;1-2-14-9-17-15-8-7-13(10-18(14)15)11-3-5-12(6-4-11)16(19)20;1-2-12-9-16-14-8-7-13(17-18(12)14)10-3-5-11(6-4-10)15(19)20/h1,6-11,16H,12-15H2,2-4H3;1,3-8,13-14H,9-12H2;1,3-8,13H,9-12H2;1,3-10H,(H,19,20);1,3-9H,(H,19,20)
InChIKeyHMPPKJRFBVUDDI-UHFFFAOYSA-N
XLogP12.13
TPSA308.70 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms122
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001620.76
LogP ≤ 512.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoyl]piperazine-1-carboxylate;4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone;4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoyl]piperazine-1-carboxylate;4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone;4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone?
The IUPAC name of tert-butyl 4-[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoyl]piperazine-1-carboxylate;4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone;4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone (CID 158524425) is tert-butyl 4-[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoyl]piperazine-1-carboxylate;4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone;4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for tert-butyl 4-[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoyl]piperazine-1-carboxylate;4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone;4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for tert-butyl 4-[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoyl]piperazine-1-carboxylate;4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone;4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone is C#Cc1cnc2ccc(-c3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nn12.C#Cc1cnc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cn12.C#Cc1cnc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nn12.C#Cc1cnc2ccc(-c3ccc(C(=O)O)cc3)cn12.C#Cc1cnc2ccc(-c3ccc(C(=O)O)cc3)nn12.
What is the InChIKey of tert-butyl 4-[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoyl]piperazine-1-carboxylate;4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone;4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone?
The InChIKey is HMPPKJRFBVUDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3.C20H17N3O2.C19H16N4O2.C16H10N2O2.C15H9N3O2/c1-5-19-16-25-21-11-10-20(26-29(19)21)17-6-8-18(9-7-17)22(30)27-12-14-28(15-13-27)23(31)32-24(2,3)4;1-2-18-13-21-19-8-7-17(14-23(18)19)15-3-5-16(6-4-15)20(24)22-9-11-25-12-10-22;1-2-16-13-20-18-8-7-17(21-23(16)18)14-3-5-15(6-4-14)19(24)22-9-11-25-12-10-22;1-2-14-9-17-15-8-7-13(10-18(14)15)11-3-5-12(6-4-11)16(19)20;1-2-12-9-16-14-8-7-13(17-18(12)14)10-3-5-11(6-4-10)15(19)20/h1,6-11,16H,12-15H2,2-4H3;1,3-8,13-14H,9-12H2;1,3-8,13H,9-12H2;1,3-10H,(H,19,20);1,3-9H,(H,19,20).
What are the key properties of tert-butyl 4-[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoyl]piperazine-1-carboxylate;4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone;4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone?
tert-butyl 4-[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoyl]piperazine-1-carboxylate;4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone;4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone has a molecular weight of 1620.76 g/mol, XLogP of 12.13, 10 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoyl]piperazine-1-carboxylate;4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone;4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)benzoic acid;[4-(3-ethynylimidazo[1,2-b]pyridazin-6-yl)phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 158524425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).