2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide

C39H42N10O5 — CID 172504620

IUPAC2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
SMILESCOc1cc2nn(C3CCC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)cc2cc1C(=O)Nc1cnc2cccnn12
InChIInChI=1S/C39H42N10O5/c1-54-33-19-31-26(17-30(33)37(51)42-35-20-40-34-3-2-12-41-49(34)35)23-48(44-31)27-7-4-24(5-8-27)21-45-13-15-46(16-14-45)28-9-6-25-22-47(39(53)29(25)18-28)32-10-11-36(50)43-38(32)52/h2-3,6,9,12,17-20,23-24,27,32H,4-5,7-8,10-11,13-16,21-22H2,1H3,(H,42,51)(H,43,50,52)
InChIKeyXOQOGNVJIAMKMX-UHFFFAOYSA-N
MW730.83 g/mol
LogP3.65
Rot. Bonds8

About 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide

2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide (PubChem CID 172504620) has the molecular formula C39H42N10O5 and a molecular weight of 730.83 g/mol. Its IUPAC name is 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
PubChem CID172504620
Molecular FormulaC39H42N10O5
Molecular Weight730.83 g/mol
Exact Mass730.33
IUPAC Name2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
SMILESCOc1cc2nn(C3CCC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)cc2cc1C(=O)Nc1cnc2cccnn12
InChIInChI=1S/C39H42N10O5/c1-54-33-19-31-26(17-30(33)37(51)42-35-20-40-34-3-2-12-41-49(34)35)23-48(44-31)27-7-4-24(5-8-27)21-45-13-15-46(16-14-45)28-9-6-25-22-47(39(53)29(25)18-28)32-10-11-36(50)43-38(32)52/h2-3,6,9,12,17-20,23-24,27,32H,4-5,7-8,10-11,13-16,21-22H2,1H3,(H,42,51)(H,43,50,52)
InChIKeyXOQOGNVJIAMKMX-UHFFFAOYSA-N
XLogP3.65
TPSA159.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.83
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide with MolForge

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Related Compounds

2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 172504580
2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 172504551
2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 172504569
2-[4-[[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]ethyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 172504619
2-(4-hydroxycyclohexyl)-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 163396353
N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide
CID 177209086
N-[6-(cyclopropylmethoxy)-2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]-methylamino]cyclohexyl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166537006
2-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 172504571
N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-2-[4-(triazol-1-yl)cyclohexyl]indazole-5-carboxamide
CID 164791993
N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide
CID 177209087
2-[(1S,3S,4S)-4-hydroxy-3-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 163396597
N-[6-(cyclopropylmethoxy)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166537468

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?
The IUPAC name of 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide (CID 172504620) is 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide.
What is the SMILES notation for 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?
The canonical SMILES for 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide is COc1cc2nn(C3CCC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)cc2cc1C(=O)Nc1cnc2cccnn12.
What is the InChIKey of 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?
The InChIKey is XOQOGNVJIAMKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N10O5/c1-54-33-19-31-26(17-30(33)37(51)42-35-20-40-34-3-2-12-41-49(34)35)23-48(44-31)27-7-4-24(5-8-27)21-45-13-15-46(16-14-45)28-9-6-25-22-47(39(53)29(25)18-28)32-10-11-36(50)43-38(32)52/h2-3,6,9,12,17-20,23-24,27,32H,4-5,7-8,10-11,13-16,21-22H2,1H3,(H,42,51)(H,43,50,52).
What are the key properties of 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?
2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide has a molecular weight of 730.83 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide is sourced from PubChem (CID 172504620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).